ChemSpider 2D Image | 2-Aziridinone | C2H3NO

2-Aziridinone

  • Molecular FormulaC2H3NO
  • Average mass57.051 Da
  • Monoisotopic mass57.021465 Da
  • ChemSpider ID10574050

More details:






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

2-Aziridinon [German] [ACD/IUPAC Name]
2-Aziridinone [ACD/Index Name] [ACD/IUPAC Name]
2-Aziridinone [French] [ACD/Index Name] [ACD/IUPAC Name]
34734-31-1 [RN]
Aziridin-2-one
Aziridinone
keto aziridine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 57.7±23.0 °C at 760 mmHg
Vapour Pressure: 214.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.0±3.0 kJ/mol
Flash Point: -18.5±7.6 °C
Index of Refraction: 1.467
Molar Refractivity: 12.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.51
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.51
Polar Surface Area: 39 Å2
Polarizability: 5.0±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 45.8±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.473  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.30 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.551E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9305
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0189  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6888
   Biowin6 (MITI Non-Linear Model):   0.8809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  57.6 Pa (0.432 mm Hg)
  Log Koa (Koawin est  ): 3.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-008 
       Octanol/air (Koa) model:  1.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-006 
       Mackay model           :  4.17E-006 
       Octanol/air (Koa) model:  1.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5574 E-12 cm3/molecule-sec
      Half-Life =     1.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.956
      Log Koc:  0.695 

 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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2714  hours   (113.1 days)
    Half-Life from Model Lake : 2.967E+004  hours   (1236 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            46.2         1000       
   Water     43              360          1000       
   Soil      54.9            720          1000       
   Sediment  0.0788          3.24e+003    0          
     Persistence Time: 437 hr




                    

Click to predict properties on the Chemicalize site






Advertisement