ChemSpider 2D Image | 4-KETOIFOSFAMIDE | C7H13Cl2N2O3P

4-KETOIFOSFAMIDE

  • Molecular FormulaC7H13Cl2N2O3P
  • Average mass275.069 Da
  • Monoisotopic mass274.004089 Da
  • ChemSpider ID89713

More details:

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

2-Oxyde de 3-(2-chloroéthyl)-2-[(2-chloroéthyl)amino]-1,3,2-oxazaphosphinan-4-one [French] [ACD/IUPAC Name]
3-(2-Chlorethyl)-2-[(2-chlorethyl)amino]-1,3,2-oxazaphosphinan-4-on-2-oxid [German] [ACD/IUPAC Name]
3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-one 2-oxide [ACD/IUPAC Name]
42436-20-4 [RN]
4H-1,3,2-Oxazaphosphorin-4-one, 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-, 2-oxide [ACD/Index Name]
4-KETOIFOSFAMIDE
4-KETOIFOSFAMIDE, (R)-
4-KETOIFOSFAMIDE, (S)-
105367-29-1 [RN]
3-(2-Chloro-ethyl)-2-(2-chloro-ethylamino)-2-oxo-2λ*5*-[1,3,2]oxazaphosphinan-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PQS241MB7I [DBID]
UNII:PQS241MB7I [DBID]
K94K3TJ7DG [DBID]
NSC 208842 [DBID]
NSC208842 [DBID]
ODP330608A [DBID]
UNII:K94K3TJ7DG [DBID]
UNII:ODP330608A [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 364.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.0±30.7 °C
Index of Refraction: 1.516
Molar Refractivity: 58.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#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: 68 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 192.8±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  907.9
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74767 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 :   1.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.784E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -12.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6040
   Biowin2 (Non-Linear Model)     :   0.1288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1907  (months      )
   Biowin4 (Primary Survey Model) :   3.4551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1028
 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):  0.000583 Pa (4.37E-006 mm Hg)
  Log Koa (Koawin est  ): 12.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00515 
       Octanol/air (Koa) model:  0.362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9136 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  525.3
      Log Koc:  2.720 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.431E+010  hours   (2.679E+009 days)
    Half-Life from Model Lake : 7.015E+011  hours   (2.923E+010 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       2.09e-007       3.17         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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