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Search term: MF = 'C_{27}H_{44}O_{3}'

ChemSpider 2D Image | 3beta-Hydroxycholest-5-en-26-oic acid | C27H44O3

3β-Hydroxycholest-5-en-26-oic acid

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID145059
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(3β)-3-Hydroxycholest-5-en-26-oic acid [ACD/IUPAC Name]
(3β)-3-Hydroxycholest-5-en-26-säure [German] [ACD/IUPAC Name]
3β-Hydroxycholest-5-en-26-oic acid
Acide (3β)-3-hydroxycholest-5-én-26-oïque [French] [ACD/IUPAC Name]
Cholest-5-en-26-oic acid, 3-hydroxy-, (3β)- [ACD/Index Name]
(3β)-3-hydroxy-cholest-5-en-26-oic acid
(3β)-3-hydroxy-cholest-5-en-26-oic acid
(3β)-hydroxycholest-5-en-26-oic acid
3??-Hydroxy-5-cholestenoic Acid
3-HCOA
More...

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

LMST04030072 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 551.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 301.4±19.1 °C
Index of Refraction: 1.544
Molar Refractivity: 121.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 12376.38
ACD/KOC (pH 5.5): 17850.50
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 199.82
ACD/KOC (pH 7.4): 288.20
Polar Surface Area: 58 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 385.5±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.007604
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1235 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 :   9.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -7.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4127
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2249
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9212
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 14.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  203 
   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 = 129.0651 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 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    :  7.661E+004
      Log Koc:  4.884 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+006  hours   (5.314E+004 days)
    Half-Life from Model Lake : 1.391E+007  hours   (5.798E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0186          1.3          1000       
   Water     1.96            900          1000       
   Soil      29.1            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.12e+003 hr




                    

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