ChemSpider 2D Image | 2-Oxopent-3-enenitrile | C5H5NO

2-Oxopent-3-enenitrile

  • Molecular FormulaC5H5NO
  • Average mass95.099 Da
  • Monoisotopic mass95.037117 Da
  • ChemSpider ID558371

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-2-Oxo-3-pentenenitrile [ACD/IUPAC Name]
(3E)-2-Oxo-3-pentènenitrile [French] [ACD/IUPAC Name]
(3E)-2-Oxo-3-pentennitril [German] [ACD/IUPAC Name]
2-Oxopent-3-enenitrile
3-pentenenitrile, 2-oxo- [ACD/Index Name]
3-Pentenenitrile, 2-oxo-, (3E)- [ACD/Index Name]
3-PENTENENITRILE, 2-OXO-, (E)-
6047-88-7 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 133.8±13.0 °C at 760 mmHg
Vapour Pressure: 8.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 34.7±19.8 °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: 0.41
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.13
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.13
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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.558  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.347e+005
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2406e+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 :   9.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.975E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -3.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7023
   Biowin2 (Non-Linear Model)     :   0.8400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.4642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  67.9 Pa (0.509 mm Hg)
  Log Koa (Koawin est  ): 2.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42E-008 
       Octanol/air (Koa) model:  1.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-006 
       Mackay model           :  3.54E-006 
       Octanol/air (Koa) model:  1.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.5360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.57E-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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.74  hours   (2.656 days)
    Half-Life from Model Lake :      777.1  hours   (32.38 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            10.2         1000       
   Water     48.3            360          1000       
   Soil      50.1            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 322 hr

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