ChemSpider 2D Image | ACROLEIN OXIME, (E)- | C3H5NO

ACROLEIN OXIME, (E)-

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID7851445
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Propenal oxime
(1E)-N-Hydroxy-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-propen-1-imine [ACD/IUPAC Name]
(1E)-N-Hydroxy-2-propén-1-imine [French] [ACD/IUPAC Name]
28051-67-4 [RN]
2-Propenal, oxime (9CI)
2-Propenal, oxime, (1E)- [ACD/Index Name]
5314-33-0 [RN]
ACROLEIN OXIME, (E)-
(1e)-2-propenal oxime
More...

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

Y3494BB2X3 [DBID]
CCRIS 3497 [DBID]
UNII:Y3494BB2X3 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 104.6±13.0 °C at 760 mmHg
Vapour Pressure: 16.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.1±6.0 kJ/mol
Flash Point: 30.6±9.1 °C
Index of Refraction: 1.410
Molar Refractivity: 20.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 42.47
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 42.46
Polar Surface Area: 33 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 28.9±7.0 dyne/cm
Molar Volume: 81.1±7.0 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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.008e+005
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -3.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0421  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4686
   Biowin6 (MITI Non-Linear Model):   0.6129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4497
 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):  293 Pa (2.2 mm Hg)
  Log Koa (Koawin est  ): 3.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-008 
       Octanol/air (Koa) model:  1.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-007 
       Mackay model           :  8.18E-007 
       Octanol/air (Koa) model:  1.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2400 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 5.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      85.82  hours   (3.576 days)
    Half-Life from Model Lake :       1007  hours   (41.95 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.988           6.51         1000       
   Water     47.8            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 329 hr




                    

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