ChemSpider 2D Image | 3-Acetoxychol-5-en-24-oic acid | C26H40O4

3-Acetoxychol-5-en-24-oic acid

  • Molecular FormulaC26H40O4
  • Average mass416.593 Da
  • Monoisotopic mass416.292664 Da
  • ChemSpider ID276893

More details:

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

3-Acetoxychol-5-en-24-oic acid [ACD/IUPAC Name]
3-Acetoxychol-5-en-24-säure [German] [ACD/IUPAC Name]
Acide 3-acétoxychol-5-én-24-oïque [French] [ACD/IUPAC Name]
Chol-5-en-24-oic acid, 3-(acetyloxy)- [ACD/Index Name]
19462-13-6 [RN]
3-(Acetyloxy)chol-5-en-24-oic acid
3β-Acetoxy-5-cholenic acid

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

NSC226154 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 170.2±18.9 °C
Index of Refraction: 1.539
Molar Refractivity: 117.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 6330.56
ACD/KOC (pH 5.5): 10747.49
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 101.14
ACD/KOC (pH 7.4): 171.71
Polar Surface Area: 64 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 374.4±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-010  (Modified Grain method)
    Subcooled liquid VP: 6.39E-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):  0.005106
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.352E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4282
   Biowin2 (Non-Linear Model)     :   0.1637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4089
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7423
 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):  8.52E-006 Pa (6.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  2.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4693 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 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): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.218E+005
      Log Koc:  5.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.579E+004  hours   (1908 days)
    Half-Life from Model Lake : 4.997E+005  hours   (2.082E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0196          1.36         1000       
   Water     2.07            900          1000       
   Soil      29.6            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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