ChemSpider 2D Image | Trofosfamide | C9H18Cl3N2O2P

Trofosfamide

  • Molecular FormulaC9H18Cl3N2O2P
  • Average mass323.584 Da
  • Monoisotopic mass322.017151 Da
  • ChemSpider ID59129

More details:

Featured data source
The Merck Index Online

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

2-[Bis(2-chloroethyl)amino]-3-(2-chloroethyl)tetrahydro-2H-1,3,2-oxaphosphorine 2-Oxide
22089-22-1 [RN]
244-770-8 [EINECS]
2H-1,3,2-Oxazaphosphorin-2-amine, N,N,3-tris(2-chloroethyl)tetrahydro-, 2-oxide [ACD/Index Name]
2H-1,3,2-Oxazaphosphorin-2-amine, N,N,3-tris(2-chloroethyl)tetrahydro-, 2-oxide (9CI)
2-Oxyde de N,N,3-tris(2-chloroéthyl)-1,3,2-oxazaphosphinan-2-amine [French] [ACD/IUPAC Name]
H64JRU6GJ0
N,N,3-Tris(2-chlorethyl)-1,3,2-oxazaphosphinan-2-amin-2-oxid [German] [ACD/IUPAC Name]
N,N,3-Tris(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide [ACD/IUPAC Name]
N,N,3-Tris(2-chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine-2-Oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2866 [DBID]
A-4828 [DBID]
BRN 0532530 [DBID]
CCRIS 4442 [DBID]
NSC 109723 [DBID]
NSC109723 [DBID]
NSC-109723 [DBID]
NSC314927 [DBID]
NSC314928 [DBID]
Z 4828 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 393.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 191.9±30.7 °C
Index of Refraction: 1.519
Molar Refractivity: 72.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 217.41
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.93
ACD/KOC (pH 7.4): 217.41
Polar Surface Area: 43 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 238.7±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-006  (Modified Grain method)
    MP  (exp database):  50.5 deg C
    Subcooled liquid VP: 9.64E-006 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):  103.5
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3124.6 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 :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.312E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2593
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9645  (months      )
   Biowin4 (Primary Survey Model) :   3.0790  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1084
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5880
 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):  0.00129 Pa (9.64E-006 mm Hg)
  Log Koa (Koawin est  ): 11.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  0.0798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0778 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3386 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1895
      Log Koc:  3.278 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.523E+007  hours   (3.135E+006 days)
    Half-Life from Model Lake : 8.207E+008  hours   (3.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       9.2e-005        5.54         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

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