ChemSpider 2D Image | (3alpha,5alpha)-16-Chloro-3,17-dihydroxypregnan-20-one | C21H33ClO3

(3α,5α)-16-Chloro-3,17-dihydroxypregnan-20-one

  • Molecular FormulaC21H33ClO3
  • Average mass368.938 Da
  • Monoisotopic mass368.211823 Da
  • ChemSpider ID17467954

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3α,5α)-16-Chlor-3,17-dihydroxypregnan-20-on [German] [ACD/IUPAC Name]
(3α,5α)-16-Chloro-3,17-dihydroxypregnan-20-one [ACD/IUPAC Name]
(3α,5α)-16-Chloro-3,17-dihydroxyprégnan-20-one [French] [ACD/IUPAC Name]
Pregnan-20-one, 16-chloro-3,17-dihydroxy-, (3α,5α)- [ACD/Index Name]
1-[(3R,5S,8R,9S,10S,13S,14S,17R)-16-chloro-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
1029697-73-1 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 501.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±6.0 kJ/mol
    Flash Point: 256.9±28.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 99.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 362.59
    ACD/KOC (pH 5.5): 2363.93
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 362.58
    ACD/KOC (pH 7.4): 2363.87
    Polar Surface Area: 58 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 48.3±5.0 dyne/cm
    Molar Volume: 306.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-011  (Modified Grain method)
    Subcooled liquid VP: 3.11E-009 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):  1.909
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -4.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0743
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8617  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3310
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4025
 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):  4.15E-007 Pa (3.11E-009 mm Hg)
  Log Koa (Koawin est  ): 8.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23 
       Octanol/air (Koa) model:  9.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.00738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5491 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  337
      Log Koc:  2.528 

 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 = 2.362 (BCF = 230.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1825  hours   (76.03 days)
    Half-Life from Model Lake : 2.007E+004  hours   (836.1 days)

 Removal In Wastewater Treatment:
    Total removal:              29.18  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0468          7.02         1000       
   Water     5.75            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  2.34            3.89e+004    0          
     Persistence Time: 5.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement