ChemSpider 2D Image | (17alpha)-3,7-Dihydroxy-7-propylcholan-24-oic acid | C27H46O4

(17α)-3,7-Dihydroxy-7-propylcholan-24-oic acid

  • Molecular FormulaC27H46O4
  • Average mass434.652 Da
  • Monoisotopic mass434.339600 Da
  • ChemSpider ID115246
  • defined stereocentres - 7 of 10 defined stereocentres


More details:






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

(17α)-3,7-Dihydroxy-7-propylcholan-24-oic acid [ACD/IUPAC Name]
(17α)-3,7-Dihydroxy-7-propylcholan-24-säure [German] [ACD/IUPAC Name]
Acide (17α)-3,7-dihydroxy-7-propylcholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7-dihydroxy-7-propyl-, (17α)- [ACD/Index Name]
124729-58-4 [RN]
3,7-Dihydroxy-7-n-propylcholanoic acid
7-n-Propyl-chenodeoxycholic acid
7-n-Propylursodeoxycholic acid
7-Prcdc
7-Prudc
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 569.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 312.4±19.7 °C
Index of Refraction: 1.529
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 740.41
ACD/KOC (pH 5.5): 2311.54
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 11.83
ACD/KOC (pH 7.4): 36.92
Polar Surface Area: 78 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 400.4±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-014  (Modified Grain method)
    Subcooled liquid VP: 5.94E-012 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):  0.01322
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.119 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 :   3.30E-011  atm-m3/mole
   Group Method:   2.94E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -8.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2202
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1268  (months      )
   Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9507
 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):  7.92E-010 Pa (5.94E-012 mm Hg)
  Log Koa (Koawin est  ): 15.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+003 
       Octanol/air (Koa) model:  562 
   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 =  58.6994 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3708
      Log Koc:  3.569 

 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: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.699E+007  hours   (1.541E+006 days)
    Half-Life from Model Lake : 4.035E+008  hours   (1.681E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.037           4.37         1000       
   Water     1.9             1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  63.3            1.3e+004     0          
     Persistence Time: 4.53e+003 hr




                    

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