ChemSpider 2D Image | (3R,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-Carboxyethyl)-8-isopropenyl-3,7,10a,10b,12a-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-chrysenecarboxylic acid | C30H46O4

(3R,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-Carboxyethyl)-8-isopropenyl-3,7,10a,10b,12a-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-chrysenecarboxylic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID8965876

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-Carboxyethyl)-8-isopropenyl-3,7,10a,10b,12a-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-chrysencarbonsäure [German] [ACD/IUPAC Name]
(3R,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-Carboxyethyl)-8-isopropenyl-3,7,10a,10b,12a-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-chrysenecarboxylic acid [ACD/IUPAC Name]
1-Chrysenepropanoic acid, 9-carboxy-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9-pentamethyl-2-(1-methylethenyl)-, (1S,2S,4aR,4bS,6aS,9R,10aR,12aR)- [ACD/Index Name]
Acide (3R,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-carboxyéthyl)-8-isopropényl-3,7,10a,10b,12a-pentaméthyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadécahydro-3-chrysènecarboxylique [French] [ACD/IUPAC Name]
(3R,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid
20-epikoetjapic acid
270907-28-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517189/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 588.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.0±6.0 kJ/mol
Flash Point: 323.8±26.6 °C
Index of Refraction: 1.550
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.11
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 40238.03
ACD/KOC (pH 5.5): 23626.03
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 40.83
ACD/KOC (pH 7.4): 23.97
Polar Surface Area: 75 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 424.6±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) =  8.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 8.63E-010 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):  0.0001515
       log Kow used: 8.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014319 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 :   2.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.50  (KowWin est)
  Log Kaw used:  -7.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2508
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8276  (months      )
   Biowin4 (Primary Survey Model) :   3.1726  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3272
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9493
 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):  1.15E-007 Pa (8.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  6.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.1074 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.522E+007
      Log Koc:  7.182 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.306E+006  hours   (1.794E+005 days)
    Half-Life from Model Lake : 4.697E+007  hours   (1.957E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.01            1.06         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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