ChemSpider 2D Image | N,N-Bis(2-chloroethyl)-3-methyl-1,3,2-oxazaphospholidin-2-amine 2-oxide | C7H15Cl2N2O2P

N,N-Bis(2-chloroethyl)-3-methyl-1,3,2-oxazaphospholidin-2-amine 2-oxide

  • Molecular FormulaC7H15Cl2N2O2P
  • Average mass261.086 Da
  • Monoisotopic mass260.024811 Da
  • ChemSpider ID2321630

More details:

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

1,3,2-Oxazaphospholidin-2-amine, N,N-bis(2-chloroethyl)-3-methyl-, 2-oxide [ACD/Index Name]
2-Oxyde de N,N-bis(2-chloroéthyl)-3-méthyl-1,3,2-oxazaphospholidin-2-amine [French] [ACD/IUPAC Name]
N,N-Bis(2-chlorethyl)-3-methyl-1,3,2-oxazaphospholidin-2-amin-2-oxid [German] [ACD/IUPAC Name]
N,N-Bis(2-chloroethyl)-3-methyl-1,3,2-oxazaphospholidin-2-amine 2-oxide [ACD/IUPAC Name]
1,3,2-Oxazaphospholidine, 2-(bis(2-chloroethyl)amino)-3-methyl-, 2-oxide
2-(Bis(2-chloroethyl)amino)-3-methyl-1,3,2-oxazaphospholidine 2-oxide
78219-85-9 [RN]
N,N-bis(2-chloroethyl)-3-methyl-2-oxo-1-oxa-3-aza-2
N,N-BIS(2-CHLOROETHYL)-3-METHYL-2-OXO-1-OXA-3-AZA-2-PHOSPHACYCLOPENTAN-2-AMINE

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

B 507 [DBID]
BRN 0611834 [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: 323.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 149.3±30.7 °C
Index of Refraction: 1.512
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.14
ACD/KOC (pH 5.5): 59.93
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.14
ACD/KOC (pH 7.4): 59.93
Polar Surface Area: 43 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 194.5±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  2708
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59211 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 :   2.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.700E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -9.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4005
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5911
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 10.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.00286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8023 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  288.4
      Log Koc:  2.460 

 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 = 0.093 (BCF = 1.239)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.205E+007  hours   (1.752E+006 days)
    Half-Life from Model Lake : 4.587E+008  hours   (1.911E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00029         4.44         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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