ChemSpider 2D Image | dechloroethylifosfamide | C5H12ClN2O2P

dechloroethylifosfamide

  • Molecular FormulaC5H12ClN2O2P
  • Average mass198.588 Da
  • Monoisotopic mass198.032486 Da
  • ChemSpider ID106420

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

2-dechloroethylifosfamide
2H-1,3,2-Oxazaphosphorin-2-amine, 3-(2-chloroethyl)tetrahydro-, 2-oxide [ACD/Index Name]
2-Oxyde de 3-(2-chloroéthyl)-1,3,2-oxazaphosphinan-2-amine [French] [ACD/IUPAC Name]
3-(2-Chlorethyl)-1,3,2-oxazaphosphinan-2-amin-2-oxid [German] [ACD/IUPAC Name]
3-(2-Chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide [ACD/IUPAC Name]
53459-55-5 [RN]
dechloroethylifosfamide
105308-45-0 [RN]
2-amino-3-(2-chloroethyl)-1,3,2λ5-oxazaphosphinan-2-one
2-amino-3-(2-chloroethyl)-1,3,2λ5-oxazaphosphinan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IIB78D4DQA [DBID]
UNII:IIB78D4DQA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 292.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 130.7±27.9 °C
Index of Refraction: 1.509
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 65 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 147.3±5.0 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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000613  (Modified Grain method)
    Subcooled liquid VP: 0.0016 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):  8.327e+004
       log Kow used: -0.32 (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)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5416
   Biowin2 (Non-Linear Model)     :   0.1592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2804
   Biowin6 (MITI Non-Linear Model):   0.0930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5134
 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):  0.213 Pa (0.0016 mm Hg)
  Log Koa (Koawin est  ): 8.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  0.000218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000508 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7115 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.02
      Log Koc:  1.672 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.251E+007  hours   (2.604E+006 days)
    Half-Life from Model Lake : 6.819E+008  hours   (2.841E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000184        3.85         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

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