ChemSpider 2D Image | 3-Oxo-3-phenylpropyl N,N-bis(2-chloroethyl)phosphorodiamidate | C13H19Cl2N2O3P

3-Oxo-3-phenylpropyl N,N-bis(2-chloroethyl)phosphorodiamidate

  • Molecular FormulaC13H19Cl2N2O3P
  • Average mass353.181 Da
  • Monoisotopic mass352.051025 Da
  • ChemSpider ID113302

More details:






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

3-Oxo-3-phenylpropyl N,N-bis(2-chloroethyl)phosphorodiamidate [ACD/IUPAC Name]
3-Oxo-3-phenylpropyl-N,N-bis(2-chlorethyl)phosphorodiamidat [German] [ACD/IUPAC Name]
N,N-Bis(2-chloroéthyl)phosphorodiamidate de 3-oxo-3-phénylpropyle [French] [ACD/IUPAC Name]
Phosphorodiamidic acid, N,N-bis(2-chloroethyl)-, 3-oxo-3-phenylpropyl ester [ACD/Index Name]
100993-68-8 [RN]
3-[AMINO-[BIS(2-CHLOROETHYL)AMINO]PHOSPHORYL]OXY-1-PHENYL-PROPAN-1-ONE
3-oxo-3-phenylpropyl N,N-bis(2-chloroethyl)diamidophosphate
Phenylketophosphamide
Phosphorodiamidic acid, N,N-bis(2-chloroethyl)-, (2-benzoyl)ethyl ester

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

NSC369936 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 491.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.9±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 129.41
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.26
ACD/KOC (pH 7.4): 129.42
Polar Surface Area: 82 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 267.7±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-008  (Modified Grain method)
    Subcooled liquid VP: 3.3E-007 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):  393.1
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.670E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -13.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4915
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0718  (months      )
   Biowin4 (Primary Survey Model) :   3.1196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3118
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  77.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9395 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.23
      Log Koc:  1.571 

 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 = -0.478 (BCF = 0.333)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.884E+011  hours   (2.452E+010 days)
    Half-Life from Model Lake : 6.419E+012  hours   (2.675E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.47e-008       2.29         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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