ChemSpider 2D Image | Cyclopropylidenecyclohexane | C9H14

Cyclopropylidenecyclohexane

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID477725

More details:

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

Cyclohexane, cyclopropylidene- [ACD/Index Name]
Cyclopropylidencyclohexan [German] [ACD/IUPAC Name]
Cyclopropylidenecyclohexane [ACD/IUPAC Name]
Cyclopropylidènecyclohexane [French] [ACD/IUPAC Name]
14114-06-8 [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: 168.6±7.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.8±0.8 kJ/mol
Flash Point: 36.4±13.0 °C
Index of Refraction: 1.551
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 341.00
ACD/KOC (pH 5.5): 2262.32
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 341.00
ACD/KOC (pH 7.4): 2262.32
Polar Surface Area: 0 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 122.6±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.676
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-001  atm-m3/mole
   Group Method:   2.62E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.909E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  0.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6894
   Biowin2 (Non-Linear Model)     :   0.7813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4866
   Biowin6 (MITI Non-Linear Model):   0.6577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0040
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8321
     BioHC Half-Life (days)     :  67.9399

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  280 Pa (2.1 mm Hg)
  Log Koa (Koawin est  ): 3.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-008 
       Octanol/air (Koa) model:  9.57E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-007 
       Mackay model           :  8.57E-007 
       Octanol/air (Koa) model:  7.66E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5827 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 2.714 (BCF = 517.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0262 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.153  hours
    Half-Life from Model Lake :      105.3  hours   (4.386 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    33.80  percent
    Total to Air:               59.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0533          0.208        1000       
   Water     18.8            360          1000       
   Soil      74.9            720          1000       
   Sediment  6.17            3.24e+003    0          
     Persistence Time: 326 hr

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