ChemSpider 2D Image | neoabietadiene | C20H32

neoabietadiene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID391686

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4aS,4bS,10aS)-1,2,3,4,4a,4b,5,6,7,9,10,10a-Dodecahydro-1,1,4a-trimethyl-7-(1-methylethylidene)phenanthrene
57119-12-7 [RN]
Abieta-8(14),13(15)-dien [German] [ACD/IUPAC Name]
Abieta-8(14),13(15)-diene [ACD/IUPAC Name]
Abiéta-8(14),13(15)-diène [French] [ACD/IUPAC Name]
neoabietadiene
Phenanthrene, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a-trimethyl-7-(1-methylethylidene)-, (4aS,4bS,10aS)- [ACD/Index Name]
(4AS,4BS,10AS)-1,1,4A-TRIMETHYL-7-(PROPAN-2-YLIDENE)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDROPHENANTHRENE
PHENANTHRENE,1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,1,4A-TRIMETHYL-7-(1-METHYLETHYLIDENE)-,(4AS,4BS,10AS)-

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

C11880 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 354.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.6±0.8 kJ/mol
Flash Point: 159.3±13.6 °C
Index of Refraction: 1.517
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.70
ACD/LogD (pH 5.5): 8.02
ACD/BCF (pH 5.5): 729300.44
ACD/KOC (pH 5.5): 547316.25
ACD/LogD (pH 7.4): 8.02
ACD/BCF (pH 7.4): 729300.44
ACD/KOC (pH 7.4): 547316.25
Polar Surface Area: 0 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 289.5±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000177  (Modified Grain method)
    Subcooled liquid VP: 0.000856 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):  0.001062
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.975E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  1.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2080
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0650
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.6331
     BioHC Half-Life (days)     : 4296.3428

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.114 Pa (0.000856 mm Hg)
  Log Koa (Koawin est  ): 6.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  2.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000949 
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  2.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.6818 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.527 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00152 (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 = 3.677 (BCF = 4750)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.42 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.69  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    83.87  percent
    Total to Air:               11.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000293        0.0266       1000       
   Water     1.43            1.44e+003    1000       
   Soil      29.2            2.88e+003    1000       
   Sediment  69.3            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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