ChemSpider 2D Image | Bis(1-aziridinyl)methanone | C5H8N2O

Bis(1-aziridinyl)methanone

  • Molecular FormulaC5H8N2O
  • Average mass112.130 Da
  • Monoisotopic mass112.063660 Da
  • ChemSpider ID13850

More details:

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

1192-75-2 [RN]
Bis(1-aziridinyl)methanon [German] [ACD/IUPAC Name]
Bis(1-aziridinyl)methanone [ACD/IUPAC Name]
Bis(1-aziridinyl)méthanone [French] [ACD/IUPAC Name]
Bis(aziridin-1-yl)methanone
Methanone, bis(1-aziridinyl)- [ACD/Index Name]
5-20-01-00047 [Beilstein]
64398-76-1 [RN]
Aziridine, 1,1'-carbonylbis-
AZIRIDINE,1,1'-CARBONYLBIS- (6CI,7CI,8CI,9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0112385 [DBID]
NSC 52376 [DBID]
NSC52376 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 176.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 71.6±11.1 °C
Index of Refraction: 1.664
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.77
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.77
Polar Surface Area: 23 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 75.9±3.0 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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.211e+004
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0053e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.559E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -7.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.5584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  156 Pa (1.17 mm Hg)
  Log Koa (Koawin est  ): 6.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  1.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-007 
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3768 E-12 cm3/molecule-sec
      Half-Life =     4.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.45
      Log Koc:  1.266 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.757E+005  hours   (1.566E+004 days)
    Half-Life from Model Lake : 4.099E+006  hours   (1.708E+005 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       0.0386          108          1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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