ChemSpider 2D Image | Methyl bis(1-aziridinyl)phosphinate | C5H11N2O2P

Methyl bis(1-aziridinyl)phosphinate

  • Molecular FormulaC5H11N2O2P
  • Average mass162.127 Da
  • Monoisotopic mass162.055817 Da
  • ChemSpider ID107359

More details:






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

Bis(1-aziridinyl)phosphinate de méthyle [French] [ACD/IUPAC Name]
Methyl bis(1-aziridinyl)phosphinate [ACD/IUPAC Name]
Methyl-bis(1-aziridinyl)phosphinat [German] [ACD/IUPAC Name]
Phosphinic acid, P,P-bis(1-aziridinyl)-, methyl ester [ACD/Index Name]
466-15-9 [RN]
49732-55-0 [RN]
BIS(1-AZIRIDINYL)PHOSPHINIC ACID METHYL ESTER
Diethylenimidomethylphophate
Methyl bis(1-aziridinyl) phosphinate
METHYL BIS(AZIRIDIN-1-YL)PHOSPHINATE
More...

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

AI3-61342 [DBID]
ENT-61342 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 213.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 82.7±22.6 °C
Index of Refraction: 1.537
Molar Refractivity: 37.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.58
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.86
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.86
Polar Surface Area: 42 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 119.6±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0376  (Modified Grain method)
    Subcooled liquid VP: 0.0529 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):  2.064e+005
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.886E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -8.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6704
   Biowin2 (Non-Linear Model)     :   0.6696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8409  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.2334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2765
 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):  7.05 Pa (0.0529 mm Hg)
  Log Koa (Koawin est  ): 8.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.54E-005 
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6427 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29
      Log Koc:  1.462 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+007  hours   (6.857E+005 days)
    Half-Life from Model Lake : 1.795E+008  hours   (7.48E+006 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       0.00107         16.4         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

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