ChemSpider 2D Image | 3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol | C7H15Cl2N2O2P

3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol

  • Molecular FormulaC7H15Cl2N2O2P
  • Average mass261.086 Da
  • Monoisotopic mass260.024811 Da
  • ChemSpider ID103170

More details:

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

2H-1,3,2-Oxazaphosphorin-4-ol, 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro- [ACD/Index Name]
3-(2-Chlorethyl)-2-[(2-chlorethyl)amino]-1,3,2-oxazaphosphinan-4-ol [German] [ACD/IUPAC Name]
3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]-1,3,2-oxazaphosphinan-4-ol [ACD/IUPAC Name]
3-(2-Chloroéthyl)-2-[(2-chloroéthyl)amino]-1,3,2-oxazaphosphinan-4-ol [French] [ACD/IUPAC Name]
3-(2-Chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-2H-1,3,2-oxazaphosphorin-4-ol
67292-64-2 [RN]
2H-1,3,2-Oxazaphosphorine, 3-(2-chloroethyl)-2-(2-chloroethyl)amino-4-hydroxytetrahydro-
3-(2-Chloroethyl)-2-(2-chloroethyl)amino-4-hydroxytetrahydro-2H-1,3,2-oxazaphosphorine
3-(2-Chloro-ethyl)-2-(2-chloro-ethylamino)-[1,3,2]oxazaphosphinan-4-ol
4-HYDROXYIFOSFAMIDE

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

Density:
Boiling Point: 351.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 69.0±6.0 kJ/mol
Flash Point: 166.3±30.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.02
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.21
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-007  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  5436
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  779.06 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.010E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5592
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3483
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8429
 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):  0.000373 Pa (2.8E-006 mm Hg)
  Log Koa (Koawin est  ): 11.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  0.0675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.225 
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  0.844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.9018 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  220.1
      Log Koc:  2.343 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+009  hours   (9.253E+007 days)
    Half-Life from Model Lake : 2.423E+010  hours   (1.009E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.59e-006       2.34         1000       
   Water     43.4            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement