ChemSpider 2D Image | (2Z,6R)-6-[(3R,3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid | C30H46O4

(2Z,6R)-6-[(3R,3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID4947888
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(2Z,6R)-6-[(3R,3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-2-heptenoic acid [ACD/IUPAC Name]
(2Z,6R)-6-[(3R,3aR,6S,7S,9bR)-7-Isopropenyl-6-(3-methoxy-3-oxopropyl)-3a,9b-dimethyl-2,3,3a,4,5,6,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalin-3-yl]-2-methyl-2-heptensäure [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6-propanoic acid, 3-[(1R,4Z)-5-carboxy-1-methyl-4-hexen-1-yl]-2,3,3a,4,5,6,7,8,9,9b-decahydro-3a,9b-dimethyl-7-(1-methylethenyl)-, α-methyl ester, (3R,3aR,6S,7S,9bR)- [ACD/Index Name]
Acide (2Z,6R)-6-[(3R,3aR,6S,7S,9bR)-7-isopropényl-6-(3-méthoxy-3-oxopropyl)-3a,9b-diméthyl-2,3,3a,4,5,6,7,8,9,9b-décahydro-1H-cyclopenta[a]naphtalén-3-yl]-2-méthyl-2-hepténoïque [French] [ACD/IUPAC Name]
(2Z,6R)-6-[(3R,3AR,6S,7S,9BR)-6-(3-METHOXY-3-OXOPROPYL)-3A,9B-DIMETHYL-7-(PROP-1-EN-2-YL)-1H,2H,3H,3AH,4H,5H,6H,7H,8H,9H,9BH-CYCLOPENTA[A]NAPHTHALEN-3-YL]-2-METHYLHEPT-2-ENOIC ACID
(2Z,6R)-6-[(3R,3AR,6S,7S,9BR)-6-(3-METHOXY-3-OXOPROPYL)-3A,9B-DIMETHYL-7-(PROP-1-EN-2-YL)-1H,2H,3H,4H,5H,6H,7H,8H,9H-CYCLOPENTA[A]NAPHTHALEN-3-YL]-2-METHYLHEPT-2-ENOIC ACID
116963-87-2 [RN]
Manwuweizic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.4±6.0 kJ/mol
Flash Point: 175.4±18.9 °C
Index of Refraction: 1.528
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.41
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 384852.88
ACD/KOC (pH 5.5): 231584.44
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 6647.56
ACD/KOC (pH 7.4): 4000.16
Polar Surface Area: 64 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 41.0±5.0 dyne/cm
Molar Volume: 444.5±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) =  10.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-011  (Modified Grain method)
    Subcooled liquid VP: 5.47E-009 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):  2.856e-006
       log Kow used: 10.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1427e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.414E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.52  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4025
   Biowin2 (Non-Linear Model)     :   0.0832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.4763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8354
 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):  7.29E-007 Pa (5.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11 
       Octanol/air (Koa) model:  1.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.7055 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    56.653122 E-17 cm3/molecule-sec
      Half-Life =     0.020 Days (at 7E11 mol/cm3)
      Half-Life =     29.129 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.117E+006
      Log Koc:  6.048 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+004  hours   (499.4 days)
    Half-Life from Model Lake : 1.309E+005  hours   (5456 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00346         0.345        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr




                    

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