ChemSpider 2D Image | MFCD00061075 | C11H20

MFCD00061075

  • Molecular FormulaC11H20
  • Average mass152.277 Da
  • Monoisotopic mass152.156494 Da
  • ChemSpider ID124913

More details:

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

(1-METHYLETHYLIDENE)CYCLOOCTANE
30718-63-9 [RN]
Cyclooctane, (1-methylethylidene)- [ACD/Index Name]
Isopropylidencyclooctan [German] [ACD/IUPAC Name]
Isopropylidenecyclooctane [ACD/IUPAC Name]
ISO-PROPYLIDENECYCLOOCTANE
Isopropylidènecyclooctane [French] [ACD/IUPAC Name]
MFCD00061075
(PROPAN-2-YLIDENE)CYCLOOCTANE
PROPAN-2-YLIDENECYCLOOCTANE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 205.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.4±0.8 kJ/mol
Flash Point: 64.9±13.0 °C
Index of Refraction: 1.460
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3703.93
ACD/KOC (pH 5.5): 12475.06
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3703.93
ACD/KOC (pH 7.4): 12475.06
Polar Surface Area: 0 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 183.8±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.485  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.409
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.77E-001  atm-m3/mole
   Group Method:   3.15E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.376E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  1.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6750
   Biowin2 (Non-Linear Model)     :   0.6998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8626  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.4561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1632
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9174
     BioHC Half-Life (days)     :   8.2678

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  59.5 Pa (0.446 mm Hg)
  Log Koa (Koawin est  ): 4.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-008 
       Octanol/air (Koa) model:  3.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.82E-006 
       Mackay model           :  4.04E-006 
       Octanol/air (Koa) model:  2.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6349 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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): 2.93E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2780
      Log Koc:  3.444 

 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 = 3.557 (BCF = 3605)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.262  hours
    Half-Life from Model Lake :      117.2  hours   (4.885 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.29  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    57.75  percent
    Total to Air:               41.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0326          0.207        1000       
   Water     11.6            360          1000       
   Soil      49.5            720          1000       
   Sediment  38.9            3.24e+003    0          
     Persistence Time: 500 hr

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