ChemSpider 2D Image | Tetramethyl [(4-chlorophenyl)(hydroxy)methylene]bis(phosphonate) | C11H17ClO7P2

Tetramethyl [(4-chlorophenyl)(hydroxy)methylene]bis(phosphonate)

  • Molecular FormulaC11H17ClO7P2
  • Average mass358.649 Da
  • Monoisotopic mass358.013794 Da
  • ChemSpider ID8126304

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[(4-Chlorophényl)(hydroxy)méthylène]bis(phosphonate) de tétraméthyle [French] [ACD/IUPAC Name]
Phosphonic acid, P,P'-[(4-chlorophenyl)hydroxymethylene]bis-, tetramethyl ester [ACD/Index Name]
tetramethyl [(4-chlorophenyl)(hydroxy)methanediyl]bis(phosphonate)
Tetramethyl [(4-chlorophenyl)(hydroxy)methylene]bis(phosphonate) [ACD/IUPAC Name]
Tetramethyl-[(4-chlorphenyl)(hydroxy)methylen]bis(phosphonat) [German] [ACD/IUPAC Name]
[(4-Chloro-phenyl)-(dimethoxy-phosphoryl)-hydroxy-methyl]-phosphonic acid dimethyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL284769/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 473.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.0±28.7 °C
Index of Refraction: 1.509
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.72
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.24
Polar Surface Area: 111 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 255.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-009  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1440
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -14.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2104
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9879  (months      )
   Biowin4 (Primary Survey Model) :   3.0115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6004
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 16.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  2.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9375 E-12 cm3/molecule-sec
      Half-Life =     0.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.46
      Log Koc:  1.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.284 (BCF = 1.923)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+013  hours   (9.978E+011 days)
    Half-Life from Model Lake : 2.613E+014  hours   (1.089E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31e-008       19.8         1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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