ChemSpider 2D Image | 2-Chloro-4-(2-methyl-2-propanyl)phenyl methyl methylphosphoramidate | C12H19ClNO3P

2-Chloro-4-(2-methyl-2-propanyl)phenyl methyl methylphosphoramidate

  • Molecular FormulaC12H19ClNO3P
  • Average mass291.711 Da
  • Monoisotopic mass291.079102 Da
  • ChemSpider ID21239745

More details:

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

2-Chlor-4-(2-methyl-2-propanyl)phenyl-methyl-methylphosphoramidat [German] [ACD/IUPAC Name]
2-Chloro-4-(2-methyl-2-propanyl)phenyl methyl methylphosphoramidate [ACD/IUPAC Name]
Méthylphosphoramidate de 2-chloro-4-(2-méthyl-2-propanyl)phényle et de méthyle [French] [ACD/IUPAC Name]
Phosphoramidic acid, N-methyl-, 2-chloro-4-(1,1-dimethylethyl)phenyl methyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 333.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.3±30.7 °C
Index of Refraction: 1.501
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.48
ACD/KOC (pH 5.5): 1371.56
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.48
ACD/KOC (pH 7.4): 1371.57
Polar Surface Area: 57 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 247.9±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) =  3.30
    Log Kow (Exper. database match) =  3.42
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-005  (Modified Grain method)
    MP  (exp database):  60 deg C
    BP  (exp database):  117-118 @ 0.01 mm Hg deg C
    Subcooled liquid VP: 7.93E-005 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):  16.47
       log Kow used: 3.42 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.9 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  SHIU,WY ET AL (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.740E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (exp database)
  Log Kaw used:  -6.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1358  (months      )
   Biowin4 (Primary Survey Model) :   3.1081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0552
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5846
 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):  0.0106 Pa (7.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.00643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.34 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2743 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.6
      Log Koc:  1.989 

 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 = 1.933 (BCF = 85.78)
       log Kow used: 3.42 (expkow database)

 Volatilization from Water:
    Henry LC:  2.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.065E+005  hours   (1.694E+004 days)
    Half-Life from Model Lake : 4.435E+006  hours   (1.848E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0113          7.49         1000       
   Water     9.65            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.679           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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