ChemSpider 2D Image | 2-Cyano-2-cyclopentylideneacetamide | C8H10N2O

2-Cyano-2-cyclopentylideneacetamide

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID231607

More details:

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

2-Cyan-2-cyclopentylidenacetamid [German] [ACD/IUPAC Name]
2-Cyano-2-cyclopentylideneacetamide [ACD/IUPAC Name]
2-Cyano-2-cyclopentylidene-acetamide
2-Cyano-2-cyclopentylidèneacétamide [French] [ACD/IUPAC Name]
875-61-6 [RN]
Acetamide, 2-cyano-2-cyclopentylidene- [ACD/Index Name]
MFCD01923140 [MDL number]
2-chlorophenyl 5-chlorothiophene-2-sulphonate
88964-90-3 [RN]
cyclopentylidenecyanoacetamide

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

NCIOpen2_001617 [DBID]
NSC98296 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 384.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 186.5±25.7 °C
    Index of Refraction: 1.554
    Molar Refractivity: 40.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.57
    ACD/KOC (pH 5.5): 48.15
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.57
    ACD/KOC (pH 7.4): 48.15
    Polar Surface Area: 67 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 124.8±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  3010
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9915e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1932
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7713  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5425
   Biowin6 (MITI Non-Linear Model):   0.5637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2118
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 10.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.00512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.29 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4392 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.220 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.369687 E-17 cm3/molecule-sec
      Half-Life =     3.100 Days (at 7E11 mol/cm3)
      Half-Life =     74.398 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.43
      Log Koc:  1.883 

 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 = 0.324 (BCF = 2.109)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.859E+007  hours   (1.191E+006 days)
    Half-Life from Model Lake : 3.118E+008  hours   (1.299E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000304        17.2         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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