ChemSpider 2D Image | 12-Methoxyabieta-8(14),9(11),12-triene | C21H32O

12-Methoxyabieta-8(14),9(11),12-triene

  • Molecular FormulaC21H32O
  • Average mass300.478 Da
  • Monoisotopic mass300.245331 Da
  • ChemSpider ID424782

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

12-Methoxyabieta-8(14),9(11),12-trien [German] [ACD/IUPAC Name]
12-Methoxyabieta-8(14),9(11),12-triene [ACD/IUPAC Name]
12-Méthoxyabiéta-8(14),9(11),12-triène [French] [ACD/IUPAC Name]
64199-80-0 [RN]
Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS,10aS)- [ACD/Index Name]
Phenanthrene, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)-
Podocarpa-8,11,13-triene, 13-isopropyl-12-methoxy-
rel-(4aR,10aR)-1,2,3,4,4a,9,10,10a-Octahydro-6-methoxy-1,1,4a-trimethyl-7-(1-methylethyl)phenanthrene
(4aS,10aS)-1,1,4a-Trimethyl-6-methoxy-7-isopropyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
10064-26-3 [RN]
More...

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

AIDS106007 [DBID]
AIDS-106007 [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: 390.5±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 157.5±16.9 °C
Index of Refraction: 1.510
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 7.46
ACD/BCF (pH 5.5): 275430.78
ACD/KOC (pH 5.5): 272606.00
ACD/LogD (pH 7.4): 7.46
ACD/BCF (pH 7.4): 275430.78
ACD/KOC (pH 7.4): 272606.00
Polar Surface Area: 9 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 315.5±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) =  7.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  0.002461
       log Kow used: 7.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-003  atm-m3/mole
   Group Method:   3.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.84  (KowWin est)
  Log Kaw used:  -1.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4779
   Biowin2 (Non-Linear Model)     :   0.2138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9031  (months      )
   Biowin4 (Primary Survey Model) :   3.0474  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1935
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9664
 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):  0.0126 Pa (9.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.000221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00851 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.4747 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.839E+005
      Log Koc:  5.453 

 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 = 3.660 (BCF = 4567)
       log Kow used: 7.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.00388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.03  hours
    Half-Life from Model Lake :      167.5  hours   (6.979 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0309          3.07         1000       
   Water     1.42            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.63e+003 hr

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