ChemSpider 2D Image | Emmolic Acid | C30H46O5

Emmolic Acid

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID141734

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthren-1,7a(1H)-dicarbonsäure [German] [ACD/IUPAC Name]
(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid [ACD/IUPAC Name]
(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid
(2a,3b)-3-Hydroxy-A(1),28-dinorlup-20(29)-ene-2,17-dicarboxylic acid
21302-79-4 [RN]
2a-Carboxy-3b-hydroxy-A(1)-norlup-20(29)-en-28-oic Acid
Acide (1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-10-isopropényl-3,3,5a,5b,12b-pentaméthyloctadécahydrodicyclopenta[a,i]phénanthrène-1,7a(1H)-dicarboxylique [French] [ACD/IUPAC Name]
ceanothic acid
Dicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid, octadecahydro-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(1-methylethenyl)-, (1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)- [ACD/Index Name]
Emmolic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38P86ZU018 [DBID]
UNII:38P86ZU018 [DBID]
UNII-38P86ZU018 [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: 609.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 336.1±28.0 °C
Index of Refraction: 1.549
Molar Refractivity: 134.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.24
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 161.11
ACD/KOC (pH 5.5): 332.62
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 423.3±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-015  (Modified Grain method)
    Subcooled liquid VP: 3.3E-013 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):  0.04318
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096201 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 :   4.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -12.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0997
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9522  (months      )
   Biowin4 (Primary Survey Model) :   3.2789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6372
 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):  4.4E-011 Pa (3.3E-013 mm Hg)
  Log Koa (Koawin est  ): 18.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+004 
       Octanol/air (Koa) model:  1.65E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5421 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.228E+005
      Log Koc:  5.915 

 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: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+011  hours   (1.175E+010 days)
    Half-Life from Model Lake : 3.077E+012  hours   (1.282E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.0182          2.65         1000       
   Water     2.5             1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

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