ChemSpider 2D Image | (2E)-3-Methyl-4-oxo-2-butenenitrile | C5H5NO

(2E)-3-Methyl-4-oxo-2-butenenitrile

  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID9632500
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Methyl-4-oxo-2-butenenitrile [ACD/IUPAC Name]
(2E)-3-Méthyl-4-oxo-2-butènenitrile [French] [ACD/IUPAC Name]
(2E)-3-Methyl-4-oxo-2-butennitril [German] [ACD/IUPAC Name]
2-Butenenitrile, 3-methyl-4-oxo-, (2E)- [ACD/Index Name]
(e)-3-formylbut-2-enenitrile
2-BUTENENITRILE, 3-METHYL-4-OXO-, (E)-
78843-78-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 200.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 74.9±22.6 °C
Index of Refraction: 1.443
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.54
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.54
Polar Surface Area: 41 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 95.2±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.232e+005
       log Kow used: -0.32 (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:
       Aldehydes
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   1.04E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.164E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -5.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9289  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8420  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9189
   Biowin6 (MITI Non-Linear Model):   0.9430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8056
 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):  50 Pa (0.375 mm Hg)
  Log Koa (Koawin est  ): 4.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-008 
       Octanol/air (Koa) model:  2.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.17E-006 
       Mackay model           :  4.8E-006 
       Octanol/air (Koa) model:  1.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7414 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.009100 E-17 cm3/molecule-sec
      Half-Life =   125.934 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.885
      Log Koc:  0.460 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5491  hours   (228.8 days)
    Half-Life from Model Lake : 5.998E+004  hours   (2499 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.938           11.8         1000       
   Water     44.4            360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 405 hr




                    

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