ChemSpider 2D Image | (5xi)-12-Methoxyabieta-8(14),9(11),12-trien-20-oic acid | C21H30O3

(5ξ)-12-Methoxyabieta-8(14),9(11),12-trien-20-oic acid

  • Molecular FormulaC21H30O3
  • Average mass330.461 Da
  • Monoisotopic mass330.219482 Da
  • ChemSpider ID4440575

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(5ξ)-12-Methoxyabieta-8(14),9(11),12-trien-20-oic acid [ACD/IUPAC Name]
(5ξ)-12-Methoxyabieta-8(14),9(11),12-trien-20-säure [German] [ACD/IUPAC Name]
4a(2H)-Phenanthrenecarboxylic acid, 1,3,4,9,10,10a-hexahydro-6-methoxy-1,1-dimethyl-7-(1-methylethyl)-, (4aR)- [ACD/Index Name]
Acide (5ξ)-12-méthoxyabiéta-8(14),9(11),12-trién-20-oïque [French] [ACD/IUPAC Name]

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

AIDS231683 [DBID]
AIDS-231683 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 159.1±22.2 °C
Index of Refraction: 1.534
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 1535.14
ACD/KOC (pH 5.5): 2880.74
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 25.48
ACD/KOC (pH 7.4): 47.81
Polar Surface Area: 47 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 307.7±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.83E-006 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):  0.0951
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.126E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5363
   Biowin2 (Non-Linear Model)     :   0.2526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2014  (months      )
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2850
   Biowin6 (MITI Non-Linear Model):   0.0782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7001
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8275 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.598E+004
      Log Koc:  4.204 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+005  hours   (4224 days)
    Half-Life from Model Lake : 1.106E+006  hours   (4.608E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.018           3.06         1000       
   Water     2.17            1.44e+003    1000       
   Soil      40.4            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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