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methyl (3β)-3-hydroxychol-5-en-24-oate

ChemSpider ID: 9328571
Molecular Formula: C₂₅H₄₀O₃
Average mass: 388.583313 Da
Monoisotopic mass: 388.29776 Da
Systematic name

Methyl (3β)-3-hydroxychol-5-en-24-oate
SMILES and InChIs

SMILES:

O=C(OC)CC[C@@H](C)[C@H]2CC[C@H]1[C@H]3[C@H](CC[C@@]12C)[C@@]4(C(=C/C3)\C[C@@H](O)CC4)C Copied

Std. InChI:

InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25-/m1/s1 Copied

Std. InChIKey:

IMNIZYXAQQBADI-OZECAXSSSA-N Copied
Cite this record
CSID:9328571, http://www.chemspider.com/Chemical-Structure.9328571.html (accessed 11:24, May 26, 2012) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	6.799	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	6.80	ACD/LogD (pH 7.4):	6.80
ACD/BCF (pH 5.5):	86522.02	ACD/BCF (pH 7.4):	86522.02
ACD/KOC (pH 5.5):	119007.60	ACD/KOC (pH 7.4):	119007.60
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	46.53 Å²
Index of Refraction:	1.535	Molar Refractivity:	112.594 cm³
Molar Volume:	361.387 cm³	Polarizability:	44.636 10^-24cm³
Surface Tension:	42.0620002746582 dyne/cm	Density:	1.075 g/cm³
Flash Point:	183.086 °C	Enthalpy of Vaporization:	86.327 kJ/mol
Boiling Point:	483.957 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-010  (Modified Grain method)
    Subcooled liquid VP: 1E-008 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):  0.04082
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33259 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.633E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -5.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5276
   Biowin2 (Non-Linear Model)     :   0.3190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2164  (months      )
   Biowin4 (Primary Survey Model) :   3.3386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4722
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7963
 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):  1.33E-006 Pa (1E-008 mm Hg)
  Log Koa (Koawin est  ): 11.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3358 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.288E+004
      Log Koc:  4.863 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.219 (BCF = 1.656e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9019  hours   (375.8 days)
    Half-Life from Model Lake : 9.855E+004  hours   (4106 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0138          1.33         1000       
   Water     2.09            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.29e+003 hr

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methyl (3β)-3-hydroxychol-5-en-24-oate

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