ChemSpider 2D Image | 5β-Hydroxycostic acid | C15H22O3

5β-Hydroxycostic acid

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID552917
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

132185-84-3 [RN]
2-[(2R,4aR,8aS)-8a-Hydroxy-4a-methyl-8-methylendecahydro-2-naphthalinyl]acrylsäure [German] [ACD/IUPAC Name]
2-[(2R,4aR,8aS)-8a-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid [ACD/IUPAC Name]
2-[(2R,4aR,8aS)-8a-Hydroxy-4a-methyl-8-methylenedecahydronaphthalen-2-yl]acrylic acid
2-Naphthaleneacetic acid, decahydro-8a-hydroxy-4a-methyl-α,8-bis(methylene)-, (2R,4aR,8aS)- [ACD/Index Name]
5β-Hydroxycostic acid
Acide 2-[(2R,4aR,8aS)-8a-hydroxy-4a-méthyl-8-méthylènedécahydro-2-naphtalényl]acrylique [French] [ACD/IUPAC Name]
[132185-84-3] [RN]
2-(8a-Hydroxy-4a-methyl-8-methylene-decahydro-naphthalen-2-yl)-acrylic acid
5?-hydroxycostic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 406.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 76.1±6.0 kJ/mol
Flash Point: 213.8±23.3 °C
Index of Refraction: 1.540
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 9.25
ACD/KOC (pH 5.5): 81.46
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 58 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 222.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  147.1
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -8.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3332
   Biowin2 (Non-Linear Model)     :   0.0339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4397
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6999
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 12.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3188 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.38
      Log Koc:  1.766 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+007  hours   (6.04E+005 days)
    Half-Life from Model Lake : 1.581E+008  hours   (6.59E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000729        2.43         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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