ChemSpider 2D Image | Methyl (1aR,3aS,4R,7aS,7bR,9aR)-9a-isopropyl-1a,7a-dimethyl-1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydrophenanthro[1,2-b]oxirene-4-carboxylate | C21H32O3

Methyl (1aR,3aS,4R,7aS,7bR,9aR)-9a-isopropyl-1a,7a-dimethyl-1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydrophenanthro[1,2-b]oxirene-4-carboxylate

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID4955536
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1aR,3aS,4R,7aS,7bR,9aR)-9a-Isopropyl-1a,7a-diméthyl-1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodécahydrophénanthro[1,2-b]oxirène-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (1aR,3aS,4R,7aS,7bR,9aR)-9a-isopropyl-1a,7a-dimethyl-1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydrophenanthro[1,2-b]oxirene-4-carboxylate [ACD/IUPAC Name]
Methyl-(1aR,3aS,4R,7aS,7bR,9aR)-9a-isopropyl-1a,7a-dimethyl-1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydrophenanthro[1,2-b]oxiren-4-carboxylat [German] [ACD/IUPAC Name]
Phenanthro[1,2-b]oxirene-4-carboxylic acid, 1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydro-1a,7a-dimethyl-9a-(1-methylethyl)-, methyl ester, (1aR,3aS,4R,7aS,7bR,9aR)- [ACD/Index Name]
55154-40-0 [RN]
methyl 13,14-epoxyabietate
Phenanthro(1,2-b)oxirene-4-carboxylic acid, 1a,3,3a,4,5,6,7,7a,7b,8,9,9a-dodecahydro-4,7a-dimethyl-9a-(1-methylethyl)-, methyl ester, (1aR-(1aα,3aβ,4β,7aα,7bβ,9aα))-,

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 402.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 170.4±23.3 °C
Index of Refraction: 1.532
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4217.67
ACD/KOC (pH 5.5): 13690.53
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4217.67
ACD/KOC (pH 7.4): 13690.53
Polar Surface Area: 39 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 304.6±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-006  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  0.2121
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28486 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.354E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -3.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1357
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9596  (months      )
   Biowin4 (Primary Survey Model) :   3.1269  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3843
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4910
 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):  0.00713 Pa (5.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  0.000427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1623 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.144E+004
      Log Koc:  4.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  

  Total Ka (acid-catalyzed) at 25 deg C :  4.826E+012  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.131E+012  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.421 (BCF = 2638)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      340.8  hours   (14.2 days)
    Half-Life from Model Lake :       3870  hours   (161.3 days)

 Removal In Wastewater Treatment:
    Total removal:              86.08  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.33  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0255          1.41         1000       
   Water     6.41            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  40.9            1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement