ChemSpider 2D Image | (-)-Cuparene | C15H22

(-)-Cuparene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID9260054
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Cuparene
1-Methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]benzene [ACD/IUPAC Name]
1-Méthyl-4-[(1S)-1,2,2-triméthylcyclopentyl]benzène [French] [ACD/IUPAC Name]
1-Methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]benzol [German] [ACD/IUPAC Name]
Benzene, 1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]- [ACD/Index Name]
(+)-Cuparene
(S)-(-)-cuparene
56324-31-3 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 269.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.7±0.8 kJ/mol
Flash Point: 113.3±7.1 °C
Index of Refraction: 1.498
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9810.89
ACD/KOC (pH 5.5): 25052.71
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9810.89
ACD/KOC (pH 7.4): 25052.71
Polar Surface Area: 0 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 226.0±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0058  (Modified Grain method)
    Subcooled liquid VP: 0.0123 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):  0.2199
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-002  atm-m3/mole
   Group Method:   6.89E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.022E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -0.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3380
   Biowin2 (Non-Linear Model)     :   0.0610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3802
   Biowin6 (MITI Non-Linear Model):   0.2765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1846
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9353
     BioHC Half-Life (days)     :  86.1686

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 6.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  4.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  3.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4575 E-12 cm3/molecule-sec
      Half-Life =     1.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.1E+004
      Log Koc:  4.322 

 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 = 4.067 (BCF = 1.166e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.572  hours
    Half-Life from Model Lake :      136.4  hours   (5.684 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    89.54  percent
    Total to Air:                3.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.53            27.1         1000       
   Water     3.07            900          1000       
   Soil      39.1            1.8e+003     1000       
   Sediment  57.3            8.1e+003     0          
     Persistence Time: 2.21e+003 hr




                    

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