ChemSpider 2D Image | (E)-propionaldoxime | C3H7NO

(E)-propionaldoxime

  • Molecular FormulaC3H7NO
  • Average mass73.094 Da
  • Monoisotopic mass73.052765 Da
  • ChemSpider ID4481995
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-N-Hydroxy-1-propanimin [German] [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-propanimine [ACD/IUPAC Name]
(1E)-N-Hydroxy-1-propanimine [French] [ACD/IUPAC Name]
(1E)-N-Hydroxypropan-1-imine
(E)-propionaldoxime
Propanal, oxime, (1E)- [ACD/Index Name]
22042-15-5 [RN]
627-39-4 [RN]
Propanal oxime
Propanal oxime | Propanaldoxime | Propionaldoxime
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 132.1±3.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.5 mmHg at 25°C
Enthalpy of Vaporization: 40.8±6.0 kJ/mol
Flash Point: 51.6±6.3 °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: 0.40
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.49
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.48
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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5  (Modified Grain method)
    MP  (exp database):  40 deg C
    BP  (exp database):  131.5 deg C
    Subcooled liquid VP: 3.42 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):  7.661e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -3.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7127
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4938
   Biowin6 (MITI Non-Linear Model):   0.6824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 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):  456 Pa (3.42 mm Hg)
  Log Koa (Koawin est  ): 3.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-009 
       Octanol/air (Koa) model:  1.5E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-007 
       Mackay model           :  5.26E-007 
       Octanol/air (Koa) model:  1.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7023 E-12 cm3/molecule-sec
      Half-Life =     2.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.82E-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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.05  hours   (2.71 days)
    Half-Life from Model Lake :      781.3  hours   (32.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.37            69.3         1000       
   Water     45.6            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 347 hr




                    

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