ChemSpider 2D Image | (5beta,8xi,9xi,14xi,17beta)-2-Methyl-17-(trifluoromethyl)androst-2-en-17-ol | C21H31F3O

(5β,8ξ,9ξ,14ξ,17β)-2-Methyl-17-(trifluoromethyl)androst-2-en-17-ol

  • Molecular FormulaC21H31F3O
  • Average mass356.465 Da
  • Monoisotopic mass356.232697 Da
  • ChemSpider ID8100495
  • defined stereocentres - 4 of 7 defined stereocentres


More details:






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

(5β,8ξ,9ξ,14ξ,17β)-2-Methyl-17-(trifluormethyl)androst-2-en-17-ol [German] [ACD/IUPAC Name]
(5β,8ξ,9ξ,14ξ,17β)-2-Methyl-17-(trifluoromethyl)androst-2-en-17-ol [ACD/IUPAC Name]
(5β,8ξ,9ξ,14ξ,17β)-2-Méthyl-17-(trifluorométhyl)androst-2-én-17-ol [French] [ACD/IUPAC Name]
Androst-2-en-17-ol, 2-methyl-17-(trifluoromethyl)-, (5β,8ξ,9ξ,14ξ,17β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 167.9±22.4 °C
Index of Refraction: 1.500
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 19058.93
ACD/KOC (pH 5.5): 40297.76
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 19058.74
ACD/KOC (pH 7.4): 40297.36
Polar Surface Area: 20 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 313.9±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-007  (Modified Grain method)
    Subcooled liquid VP: 3.2E-006 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):  0.0738
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-004  atm-m3/mole
   Group Method:   1.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -2.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4944
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2621  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5987  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2812
 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):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 8.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  5.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  0.00414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.2994 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.143 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.714E+005
      Log Koc:  5.234 

 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 = 4.164 (BCF = 1.459e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      865.5  hours   (36.06 days)
    Half-Life from Model Lake :       9601  hours   (400 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.00248         0.5          1000       
   Water     1.19            4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.3            3.89e+004    0          
     Persistence Time: 9.6e+003 hr




                    

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