ChemSpider 2D Image | 4-Isopropyl-1,6-dimethyl-1,2-dihydronaphthalene | C15H20

4-Isopropyl-1,6-dimethyl-1,2-dihydronaphthalene

  • Molecular FormulaC15H20
  • Average mass200.319 Da
  • Monoisotopic mass200.156494 Da
  • ChemSpider ID4474883

More details:

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

4-Isopropyl-1,6-diméthyl-1,2-dihydronaphtalène [French] [ACD/IUPAC Name]
4-Isopropyl-1,6-dimethyl-1,2-dihydronaphthalene [ACD/IUPAC Name]
4-Isopropyl-1,6-dimethyl-1,2-dihydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2-dihydro-1,6-dimethyl-4-(1-methylethyl)- [ACD/Index Name]
(S)-γ-Calacorene
1,6-dimethyl-4-(propan-2-yl)-1,2-dihydronaphthalene
dihydrocadalene
γ-Calacorene

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 291.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.8 kJ/mol
Flash Point: 127.1±11.7 °C
Index of Refraction: 1.524
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6225.22
ACD/KOC (pH 5.5): 18090.36
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6225.22
ACD/KOC (pH 7.4): 18090.36
Polar Surface Area: 0 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 215.9±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00411  (Modified Grain method)
    Subcooled liquid VP: 0.00678 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):  0.2376
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.560E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -0.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7615
   Biowin2 (Non-Linear Model)     :   0.7889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1490
   Biowin6 (MITI Non-Linear Model):   0.1087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5014
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0104
     BioHC Half-Life (days)     : 102.4143

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.904 Pa (0.00678 mm Hg)
  Log Koa (Koawin est  ): 6.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-006 
       Octanol/air (Koa) model:  1.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000265 
       Octanol/air (Koa) model:  8.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.7718 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.000193 (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 = 4.046 (BCF = 1.111e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00853 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.541  hours
    Half-Life from Model Lake :      135.5  hours   (5.646 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    88.74  percent
    Total to Air:                3.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00776         0.277        1000       
   Water     3.15            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  56.9            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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