ChemSpider 2D Image | (+)-Hirsutic acid C | C15H20O4

(+)-Hirsutic acid C

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID390826

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(+)-Hirsutic acid C
(1aR,2R,3aR,3bR,5S,6aR,7aS)-2-Hydroxy-3a,5-dimethyl-3-methylendecahydrocyclopenta[4,5]pentaleno[1,6a-b]oxiren-5-carbonsäure [German] [ACD/IUPAC Name]
(1aR,2R,3aR,3bR,5S,6aR,7aS)-2-Hydroxy-3a,5-dimethyl-3-methylenedecahydrocyclopenta[4,5]pentaleno[1,6a-b]oxirene-5-carboxylic acid [ACD/IUPAC Name]
(1aR,2R,3aR,3bR,5S,6aR,7aS)-Decahydro-2-hydroxy-3a,5-dimethyl-3-methylenecyclopenta[4,5]pentaleno[1,6a-b]oxirene-5-carboxylic acid
[1aR-(1aa,2b,3ab,3ba,5a,6aa,7aS*)]Decahydro-2-hydroxy-3a,5-dimethyl-3-methylenecyclopenta[4,5]pentaleno[1,6a-b]oxirene-5-carboxylic Acid
3650-17-7 [RN]
6b,6ab-Epoxy-2,3,3aa,3b,4,5,6,6a,7,7aa-decahydro-5b-hydroxy-2b,3bb-dimethyl-4-methylene-1H-cyclopenta[a]pentalene-2-carboxylic Acid
81WU46AI9A
Acide (1aR,2R,3aR,3bR,5S,6aR,7aS)-2-hydroxy-3a,5-diméthyl-3-méthylènedécahydrocyclopenta[4,5]pentaléno[1,6a-b]oxirène-5-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[4,5]pentaleno[1,6a-b]oxirene-5-carboxylic acid, decahydro-2-hydroxy-3a,5-dimethyl-3-methylene-, (1aR,2R,3aR,3bR,5S,6aR,7aS)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09683 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 440.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 166.5±22.2 °C
Index of Refraction: 1.601
Molar Refractivity: 67.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.95
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 197.8±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 8.01E-007 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):  2676
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2531 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.796E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -11.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0460
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5946
   Biowin6 (MITI Non-Linear Model):   0.1695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6128
 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):  0.000107 Pa (8.01E-007 mm Hg)
  Log Koa (Koawin est  ): 13.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  9.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7312 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.897E-003  L/mol-sec
  Ka Half-Life at pH 7:      31.846  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+010  hours   (5.374E+008 days)
    Half-Life from Model Lake : 1.407E+011  hours   (5.863E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       1.55e-006       3.36         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0916          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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