Found 1 result

Search term: OTIXUSNHAKOJBX (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-acetylaziridine | C4H7NO

1-acetylaziridine

  • Molecular FormulaC4H7NO
  • Average mass85.104 Da
  • Monoisotopic mass85.052765 Da
  • ChemSpider ID9600

More details:

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

1-(1-Aziridinyl)ethanon [German] [ACD/IUPAC Name]
1-(1-Aziridinyl)ethanone [ACD/IUPAC Name]
1-(1-Aziridinyl)éthanone [French] [ACD/IUPAC Name]
1-(Aziridin-1-yl)ethanone
1-acetylaziridine
207-301-8 [EINECS]
460-07-1 [RN]
Acetylethylenimine
Ethanone, 1-(1-aziridinyl)- [ACD/Index Name]
1-Acetylethylenimine
More...

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

AO0886WFZU [DBID]
AI3-50406 [DBID]
BRN 0105879 [DBID]
UNII:AO0886WFZU [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 174.2±9.0 °C at 760 mmHg
    Vapour Pressure: 1.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.1±3.0 kJ/mol
    Flash Point: 76.2±9.3 °C
    Index of Refraction: 1.494
    Molar Refractivity: 22.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.96
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.10
    ACD/LogD (pH 7.4): -0.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.10
    Polar Surface Area: 20 Å2
    Polarizability: 8.7±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 75.6±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.136e+005
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2783e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -6.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9172
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9304  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6254
   Biowin6 (MITI Non-Linear Model):   0.8095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0514
 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):  576 Pa (4.32 mm Hg)
  Log Koa (Koawin est  ): 5.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-009 
       Octanol/air (Koa) model:  6.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  5.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2904 E-12 cm3/molecule-sec
      Half-Life =     1.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.35
      Log Koc:  1.055 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.27E+004  hours   (945.7 days)
    Half-Life from Model Lake : 2.477E+005  hours   (1.032E+004 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       0.494           40.8         1000       
   Water     40              360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 533 hr

    Click to predict properties on the Chemicalize site


    Advertisement