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ChemSpider 2D Image | MFCD09866324 | C7H9N

MFCD09866324

  • Molecular FormulaC7H9N
  • Average mass107.153 Da
  • Monoisotopic mass107.073502 Da
  • ChemSpider ID72103

More details:






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

227-242-1 [EINECS]
Acetonitrile, 2-cyclopentylidene- [ACD/Index Name]
Cyclopentylidenacetonitril [German] [ACD/IUPAC Name]
Cyclopentylideneacetonitrile [ACD/IUPAC Name]
Cyclopentylidèneacétonitrile [French] [ACD/IUPAC Name]
MFCD09866324
2-[(1E)-cyclopentylidene]acetonitrile
2-[(1Z)-cyclopentylidene]acetonitrile
2-cyclopentylideneacetonitrile
2-cyclopenylideneacetonitrile
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 202.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 76.1±11.2 °C
Index of Refraction: 1.597
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.81
ACD/KOC (pH 5.5): 395.35
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.81
ACD/KOC (pH 7.4): 395.35
Polar Surface Area: 24 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 99.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.334  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1096
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-004  atm-m3/mole
   Group Method:   6.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -1.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5501
   Biowin6 (MITI Non-Linear Model):   0.6549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2825
 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):  40.8 Pa (0.306 mm Hg)
  Log Koa (Koawin est  ): 4.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-008 
       Octanol/air (Koa) model:  2.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-006 
       Mackay model           :  5.88E-006 
       Octanol/air (Koa) model:  2.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1832 E-12 cm3/molecule-sec
      Half-Life =     0.622 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.470 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): 4.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.14
      Log Koc:  1.992 

 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 = 0.870 (BCF = 7.411)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.27  hours
    Half-Life from Model Lake :      198.8  hours   (8.284 days)

 Removal In Wastewater Treatment:
    Total removal:               5.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            12.4         1000       
   Water     30.5            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 360 hr




                    

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