ChemSpider 2D Image | Cyanocyclopentane | C6H9N

Cyanocyclopentane

  • Molecular FormulaC6H9N
  • Average mass95.142 Da
  • Monoisotopic mass95.073502 Da
  • ChemSpider ID70325

More details:

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

224-229-2 [EINECS]
4254-02-8 [RN]
Cyanocyclopentane
Cyclopentancarbonitril [German] [ACD/IUPAC Name]
Cyclopentanecarbonitrile [ACD/Index Name] [ACD/IUPAC Name]
Cyclopentanecarbonitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclopentyl cyanide
MFCD00013741 [MDL number]
[4254-02-8] [RN]
882978-62-3 [RN]
More...

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

08.02.4254 [DBID]
29720_FLUKA [DBID]
366471_ALDRICH [DBID]
ZINC02560410 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 184.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.0±3.0 kJ/mol
Flash Point: 55.6±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 27.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.92
ACD/KOC (pH 5.5): 108.95
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.92
ACD/KOC (pH 7.4): 108.95
Polar Surface Area: 24 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 103.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2643
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15209 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.584E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -2.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0092
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5921
   Biowin6 (MITI Non-Linear Model):   0.6963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  169 Pa (1.27 mm Hg)
  Log Koa (Koawin est  ): 4.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-008 
       Octanol/air (Koa) model:  6.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-007 
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  4.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9743 E-12 cm3/molecule-sec
      Half-Life =     2.691 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.21
      Log Koc:  1.726 

 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 = 0.557 (BCF = 3.609)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.66  hours
    Half-Life from Model Lake :      241.7  hours   (10.07 days)

 Removal In Wastewater Treatment:
    Total removal:               4.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                2.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.88            64.6         1000       
   Water     35.5            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 354 hr

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