ChemSpider 2D Image | Ethyl Abietate | C22H34O2

Ethyl Abietate

  • Molecular FormulaC22H34O2
  • Average mass330.504 Da
  • Monoisotopic mass330.255890 Da
  • ChemSpider ID55128

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, ethyl ester, (1R,4aR,4bR,10aR)- [ACD/Index Name]
211-166-0 [EINECS]
631-71-0 [RN]
Abiéta-7,13-dién-18-oate d'éthyle [French] [ACD/IUPAC Name]
Abietic acid, ethyl ester
ethyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate
Ethyl (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydro-1-phenanthrenecarboxylate
Ethyl 13-isopropylpodocarpa-7,13-dien-15-oate
Ethyl abieta-7,13-dien-18-oate [ACD/IUPAC Name]
Ethyl Abietate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46YCT42ESP [DBID]
AI3-01841 [DBID]
UNII:46YCT42ESP [DBID]
UNII-46YCT42ESP [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: 417.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 201.6±16.0 °C
Index of Refraction: 1.520
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.98
ACD/BCF (pH 5.5): 118183.27
ACD/KOC (pH 5.5): 148769.52
ACD/LogD (pH 7.4): 6.98
ACD/BCF (pH 7.4): 118183.27
ACD/KOC (pH 7.4): 148769.52
Polar Surface Area: 26 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 325.7±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-006  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.005342
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -0.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.2589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1847  (months      )
   Biowin4 (Primary Survey Model) :   3.2930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3643
   Biowin6 (MITI Non-Linear Model):   0.1064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9865
 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):  0.00484 Pa (3.63E-005 mm Hg)
  Log Koa (Koawin est  ): 8.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00062 
       Octanol/air (Koa) model:  3.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0219 
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.7657 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.626 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): 0.0346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.17E+005
      Log Koc:  5.336 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.144E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.919  years  
  Kb Half-Life at pH 7:      19.191  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.484 (BCF = 3.047e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.226  hours
    Half-Life from Model Lake :      176.7  hours   (7.364 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000297        0.0267       1000       
   Water     1.49            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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