ChemSpider 2D Image | 10Z78HHV4C | C21H36

10Z78HHV4C

  • Molecular FormulaC21H36
  • Average mass288.510 Da
  • Monoisotopic mass288.281708 Da
  • ChemSpider ID388608
  • defined stereocentres - 7 of 7 defined stereocentres


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

(5β)-Pregnan [German] [ACD/IUPAC Name]
(5β)-Pregnane [ACD/IUPAC Name]
(5β)-Prégnane [French] [ACD/IUPAC Name]
10Z78HHV4C
17b-Ethyletiocholane
481-26-5 [RN]
5b-Pregnane
Pregnane, (5β)- [ACD/Index Name]
PREGNANE, (5β)-
(5S,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01523 [DBID]
CHEBI:20674 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 362.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.4±0.8 kJ/mol
Flash Point: 162.7±12.3 °C
Index of Refraction: 1.496
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.44
ACD/LogD (pH 5.5): 7.36
ACD/BCF (pH 5.5): 230375.00
ACD/KOC (pH 5.5): 239886.78
ACD/LogD (pH 7.4): 7.36
ACD/BCF (pH 7.4): 230375.00
ACD/KOC (pH 7.4): 239886.78
Polar Surface Area: 0 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 311.7±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) =  7.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000148  (Modified Grain method)
    MP  (exp database):  84.5 deg C
    Subcooled liquid VP: 0.00055 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):  0.001446
       log Kow used: 7.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E+000  atm-m3/mole
   Group Method:   1.90E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.886E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.56  (KowWin est)
  Log Kaw used:  1.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2423
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1373  (months      )
   Biowin4 (Primary Survey Model) :   3.1246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2992
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0480
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6997
     BioHC Half-Life (days)     : 500.8007

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0733 Pa (0.00055 mm Hg)
  Log Koa (Koawin est  ): 5.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-005 
       Octanol/air (Koa) model:  1.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2149 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.777E+005
      Log Koc:  5.990 

 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 = 4.039 (BCF = 1.095e+004)
       log Kow used: 7.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.53 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.734  hours
    Half-Life from Model Lake :      161.3  hours   (6.723 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.62  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    78.57  percent
    Total to Air:               17.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0882          8.5          1000       
   Water     1.47            1.44e+003    1000       
   Soil      28.8            2.88e+003    1000       
   Sediment  69.6            1.3e+004     0          
     Persistence Time: 4.49e+003 hr




                    

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