ChemSpider 2D Image | Dehydroabietal | C20H28O

Dehydroabietal

  • Molecular FormulaC20H28O
  • Average mass284.436 Da
  • Monoisotopic mass284.214020 Da
  • ChemSpider ID9869594

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

13601-88-2 [RN]
1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- [ACD/Index Name]
Abieta-8,11,13-trien-18-al [ACD/IUPAC Name]
Abieta-8,11,13-trien-18-al [German] [ACD/IUPAC Name]
Abiéta-8,11,13-trién-18-al [French] [ACD/IUPAC Name]
dehydroabietadienal
Dehydroabietal
Podocarpa-8,11,13-trien-15-al, 13-isopropyl-
(1R,4aS,10aR)-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a -dimethylphenanthrene-1-carbaldehyde
1-Phenanthrenecarboxaldehyd
More...

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

2218584 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 378.9±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 136.2±17.4 °C
Index of Refraction: 1.557
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21032.61
ACD/KOC (pH 5.5): 43242.71
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21032.61
ACD/KOC (pH 7.4): 43242.71
Polar Surface Area: 17 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 278.1±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.61E-006  (Modified Grain method)
    Subcooled liquid VP: 6.91E-005 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):  0.06687
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.259E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -3.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6382
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0190  (months      )
   Biowin4 (Primary Survey Model) :   3.1901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4647
   Biowin6 (MITI Non-Linear Model):   0.3204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9581
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00921 Pa (6.91E-005 mm Hg)
  Log Koa (Koawin est  ): 9.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  0.000508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  0.0391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8370 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.897E+004
      Log Koc:  4.690 

 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 = 4.127 (BCF = 1.341e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      46.61  hours   (1.942 days)
    Half-Life from Model Lake :      649.8  hours   (27.08 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.23  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0499          4.36         1000       
   Water     2.31            1.44e+003    1000       
   Soil      34.4            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.04e+003 hr

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