ChemSpider 2D Image | Abieta-8,11,13-triene | C20H30

Abieta-8,11,13-triene

  • Molecular FormulaC20H30
  • Average mass270.452 Da
  • Monoisotopic mass270.234741 Da
  • ChemSpider ID78366

More details:

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

7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
Abieta-8,11,13-trien [German] [ACD/IUPAC Name]
Abieta-8,11,13-triene [ACD/IUPAC Name]
Abiéta-8,11,13-triène [French] [ACD/IUPAC Name]
Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-1,1,4a-trimethyl-7-(1-methylethyl)- [ACD/Index Name]
1,1,4A-TRIMETHYL-7-(PROPAN-2-YL)-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHRENE
1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
19407-28-4 [RN]
1983-99-9 [RN]
7-ISOPROPYL-1,1,4A-TRIMETHYL-2,3,4,9,10,10A-HEXAHYDROPHENANTHRENE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 346.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.7±0.8 kJ/mol
Flash Point: 160.2±7.8 °C
Index of Refraction: 1.513
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.30
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 261930.00
ACD/KOC (pH 5.5): 262973.13
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 261930.00
ACD/KOC (pH 7.4): 262973.13
Polar Surface Area: 0 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 291.5±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) =  7.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000354 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):  0.004297
       log Kow used: 7.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038159 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-002  atm-m3/mole
   Group Method:   4.77E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.002E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.76  (KowWin est)
  Log Kaw used:  0.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3603
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0275  (months      )
   Biowin4 (Primary Survey Model) :   3.0136  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0954
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1603
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.3432
     BioHC Half-Life (days)     : 22038.8574

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0472 Pa (0.000354 mm Hg)
  Log Koa (Koawin est  ): 7.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-005 
       Octanol/air (Koa) model:  1.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00229 
       Mackay model           :  0.00506 
       Octanol/air (Koa) model:  0.000868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9774 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.907E+005
      Log Koc:  5.592 

 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 = 3.770 (BCF = 5894)
       log Kow used: 7.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.00477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.88  hours
    Half-Life from Model Lake :      158.4  hours   (6.6 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0881          9.52         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

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