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Common name


phosdiphen

Formula


C14H11Cl4O4P

CAS


36519-00-3

IUPAC name


bis(2,4-dichlorophenyl) ethyl phosphate

SMILES


CCOP(=O)(Oc1ccc(cc1Cl)Cl)Oc1ccc(cc1Cl)Cl

INCHI


InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3

Physicochemical Properties

Molecular weight:

413.915

Molar refractivity:

100.431

Num. bonds:

24

Num. double bonds:

7

Num. triple bonds:

0

Num. heavy atoms:

23

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

4

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

70.09

Lipophilicity

ALogP:

3.642

MLogP:

2.01

XLogP:

4.113

Water Solubility

CLogS:

-6.409

Geometric

PPSA-1:

349.195

PNSA-1:

427.444

RPCS:

4.588

RNCS:

3.76

THSA:

695.88

TPSA:

54.363

RHSA:

0.896

RPSA:

0.104

Electrostatic

RPCG:

0.275

RNCG:

0.168

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

54.57
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.422

QEF:

0.477

Gau:

5.75408