ChemSpider 2D Image | Ethyl 4-[bis(2-chloroethyl)amino]-7-oxo-8-oxa-3,5-diaza-4-phosphadecan-1-oate | C12H24Cl2N3O4P

Ethyl 4-[bis(2-chloroethyl)amino]-7-oxo-8-oxa-3,5-diaza-4-phosphadecan-1-oate

  • Molecular FormulaC12H24Cl2N3O4P
  • Average mass376.216 Da
  • Monoisotopic mass375.088135 Da
  • ChemSpider ID170689

More details:






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

4-[Bis(2-chloroéthyl)amino]-7-oxo-8-oxa-3,5-diaza-4-phosphadécan-1-oate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[bis(2-chloroethyl)amino]-7-oxo-8-oxa-3,5-diaza-4-phosphadecan-1-oate [ACD/IUPAC Name]
Ethyl-4-[bis(2-chlorethyl)amino]-7-oxo-8-oxa-3,5-diaza-4-phosphadecan-1-oat [German] [ACD/IUPAC Name]
7568-40-3 [RN]
ETHYL 2-({[BIS(2-CHLOROETHYL)AMINO][(2-ETHOXY-2-OXOETHYL)AMINO]PHOSPHANYL}AMINO)ACETATE
ethyl 2-[[bis(2-chloroethyl)amino-[(2-ethoxy-2-oxoethyl)amino]phosphanyl]amino]acetate
Glycine, N,N'-((bis(2-chloroethyl)amino)phosphinylidene)di-, diethyl ester
Glyciphosphoramide
N,N'-((Bis(2-chloroethyl)amino)phosphinylidene)diglycine diethyl ester

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

BRN 2012594 [DBID]
M 25 [DBID]
Z-6202 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 447.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.38
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 15.00
ACD/KOC (pH 7.4): 216.14
Polar Surface Area: 93 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-007  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  61.16
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.286E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -11.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6940
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6787
   Biowin6 (MITI Non-Linear Model):   0.2233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1992
 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):  0.000509 Pa (3.82E-006 mm Hg)
  Log Koa (Koawin est  ): 13.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8360 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1367
      Log Koc:  3.136 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.096E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.591  days   
  Kb Half-Life at pH 7:      25.909  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.965 (BCF = 9.215)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+010  hours   (8.557E+008 days)
    Half-Life from Model Lake :  2.24E+011  hours   (9.334E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       6.23e-007       16.2         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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