ChemSpider 2D Image | 3-Hydroxychol-2-en-24-oic acid | C24H38O3

3-Hydroxychol-2-en-24-oic acid

  • Molecular FormulaC24H38O3
  • Average mass374.557 Da
  • Monoisotopic mass374.282104 Da
  • ChemSpider ID114811

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

3-Hydroxychol-2-en-24-oic acid [ACD/IUPAC Name]
3-Hydroxychol-2-en-24-säure [German] [ACD/IUPAC Name]
Acide 3-hydroxychol-2-én-24-oïque [French] [ACD/IUPAC Name]
Chol-2-en-24-oic acid, 3-hydroxy- [ACD/Index Name]
(4R)-4-((8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
3 SS-HYDROXYCHOL-3-EN-24-OIC ACID
3β-Hydroxy-3-cholenic acid
3β-Hydroxychol-3-en-24-oic acid
3β-Hydroxycholenoic acid
69941-28-2 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 280.7±21.6 °C
Index of Refraction: 1.542
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 1455.92
ACD/KOC (pH 5.5): 3753.29
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 23.26
ACD/KOC (pH 7.4): 59.96
Polar Surface Area: 58 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 342.2±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-012  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.02398
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067765 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 :   2.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -6.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4328
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3510
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7018
 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):  5.76E-008 Pa (4.32E-010 mm Hg)
  Log Koa (Koawin est  ): 13.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.1 
       Octanol/air (Koa) model:  9.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4812 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.362E+004
      Log Koc:  4.134 

 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: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.212E+005  hours   (1.755E+004 days)
    Half-Life from Model Lake : 4.596E+006  hours   (1.915E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.0207          1.37         1000       
   Water     2.45            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement