ChemSpider 2D Image | 8-Isopropenyl-2,5-dimethyl-1,2,3,4,4a,7-hexahydronaphthalene | C15H22

8-Isopropenyl-2,5-dimethyl-1,2,3,4,4a,7-hexahydronaphthalene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID4934692

More details:






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

8-Isopropényl-2,5-diméthyl-1,2,3,4,4a,7-hexahydronaphtalène [French] [ACD/IUPAC Name]
8-Isopropenyl-2,5-dimethyl-1,2,3,4,4a,7-hexahydronaphthalene [ACD/IUPAC Name]
8-Isopropenyl-2,5-dimethyl-1,2,3,4,4a,7-hexahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3,4,4a,7-hexahydro-2,5-dimethyl-8-(1-methylethenyl)- [ACD/Index Name]
1,4,9-cadalatriene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 293.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.2±0.8 kJ/mol
Flash Point: 116.3±15.2 °C
Index of Refraction: 1.509
Molar Refractivity: 66.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9771.48
ACD/KOC (pH 5.5): 24980.61
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9771.48
ACD/KOC (pH 7.4): 24980.61
Polar Surface Area: 0 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 30.0±5.0 dyne/cm
Molar Volume: 221.1±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.015  (Modified Grain method)
    Subcooled liquid VP: 0.019 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):  0.05047
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.913E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  1.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.5338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2338
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0244
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1704
     BioHC Half-Life (days)     :  14.8048

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.53 Pa (0.019 mm Hg)
  Log Koa (Koawin est  ): 4.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  1.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-005 
       Mackay model           :  9.47E-005 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.5694 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.537 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1043.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.582 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.159 (BCF = 1.442e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.689 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.453  hours
    Half-Life from Model Lake :      135.1  hours   (5.63 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.03  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    63.82  percent
    Total to Air:               34.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00176         0.0254       1000       
   Water     5.77            360          1000       
   Soil      33.7            720          1000       
   Sediment  60.5            3.24e+003    0          
     Persistence Time: 897 hr




                    

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