ChemSpider 2D Image | 5,5-Dimethylcyclophosphamide | C9H19Cl2N2O2P

5,5-Dimethylcyclophosphamide

  • Molecular FormulaC9H19Cl2N2O2P
  • Average mass289.139 Da
  • Monoisotopic mass288.056122 Da
  • ChemSpider ID140600

More details:

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

22089-27-6 [RN]
2H-1,3,2-Oxazaphosphorin-2-amine, N,N-bis(2-chloroethyl)tetrahydro-5,5-dimethyl-, 2-oxide [ACD/Index Name]
2-Oxyde de N,N-bis(2-chloroéthyl)-5,5-diméthyl-1,3,2-oxazaphosphinan-2-amine [French] [ACD/IUPAC Name]
5,5-Dimethylcyclophosphamide
N,N-Bis(2-chlorethyl)-5,5-dimethyl-1,3,2-oxazaphosphinan-2-amin-2-oxid [German] [ACD/IUPAC Name]
N,N-Bis(2-chloroethyl)-5,5-dimethyl-1,3,2-oxazaphosphinan-2-aminato(2-) 2-oxide [ACD/IUPAC Name]
2H-1,3,2-Oxazaphosphorine, 2-(bis(2-chloroethyl)amino)tetrahydro-5,5-dimethyl-, 2-oxide
Asta B 707
Asta Bx 707
N,N-Bis(2-chlorethyl)tetrahydro-5,5-dimethyl-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E7F2T5KPHQ [DBID]
UNII:E7F2T5KPHQ [DBID]
B 707 [DBID]
BRN 0984472 [DBID]
UNII-E7F2T5KPHQ [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: 346.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 163.1±30.7 °C
Index of Refraction: 1.501
Molar Refractivity: 67.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.08
ACD/KOC (pH 5.5): 126.60
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.10
ACD/KOC (pH 7.4): 126.93
Polar Surface Area: 51 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 228.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-006  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  377.4
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8281.4 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 :   2.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2032
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0017  (months      )
   Biowin4 (Primary Survey Model) :   3.0759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1597
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1773
 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):  0.00483 Pa (3.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000622 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.022 
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1966 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755.2
      Log Koc:  2.878 

 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 = 0.720 (BCF = 5.253)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.148E+007  hours   (1.728E+006 days)
    Half-Life from Model Lake : 4.525E+008  hours   (1.886E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.000192        3.71         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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