ChemSpider 2D Image | 4-Hydroxy-3-oxo-4-vinyl-1-cyclopentene-1-carbonitrile | C8H7NO2

4-Hydroxy-3-oxo-4-vinyl-1-cyclopentene-1-carbonitrile

  • Molecular FormulaC8H7NO2
  • Average mass149.147 Da
  • Monoisotopic mass149.047684 Da
  • ChemSpider ID171109

More details:

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

1-Cyclopentene-1-carbonitrile, 4-ethenyl-4-hydroxy-3-oxo- [ACD/Index Name]
4-Hydroxy-3-oxo-4-vinyl-1-cyclopenten-1-carbonitril [German] [ACD/IUPAC Name]
4-Hydroxy-3-oxo-4-vinyl-1-cyclopentene-1-carbonitrile [ACD/IUPAC Name]
4-Hydroxy-3-oxo-4-vinyl-1-cyclopentène-1-carbonitrile [French] [ACD/IUPAC Name]
157566-63-7 [RN]
5-Ethenyl-5-hydroxy-3-isocyano-2-cyclopenten-1-one
Homothallin II
MFCD24697299

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

Density: 1.2±0.1 g/cm3
Boiling Point: 308.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 140.1±27.9 °C
Index of Refraction: 1.549
Molar Refractivity: 38.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.19
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.17
Polar Surface Area: 61 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 119.7±5.0 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) =  -0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000124 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):  4.373e+004
       log Kow used: -0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14620 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.03  (KowWin est)
  Log Kaw used:  -6.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8064
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5526  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5699
   Biowin6 (MITI Non-Linear Model):   0.5092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3041
 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):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 6.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  6.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  5.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2849 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.109 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.231875 E-17 cm3/molecule-sec
      Half-Life =     4.942 Days (at 7E11 mol/cm3)
      Half-Life =    118.615 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.678E+004  hours   (3616 days)
    Half-Life from Model Lake : 9.468E+005  hours   (3.945E+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       0.0936          5.91         1000       
   Water     47.4            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  0.0918          8.1e+003     0          
     Persistence Time: 862 hr

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