ChemSpider 2D Image | 21-Chloro-6-methylpregn-5-en-20-yne-3,17-diol | C22H31ClO2

21-Chloro-6-methylpregn-5-en-20-yne-3,17-diol

  • Molecular FormulaC22H31ClO2
  • Average mass362.933 Da
  • Monoisotopic mass362.201263 Da
  • ChemSpider ID3145806

More details:

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

21-Chlor-6-methylpregn-5-en-20-in-3,17-diol [German] [ACD/IUPAC Name]
21-Chloro-6-methylpregn-5-en-20-yne-3,17-diol [ACD/IUPAC Name]
21-Chloro-6-méthylprégn-5-én-20-yne-3,17-diol [French] [ACD/IUPAC Name]
Pregn-5-en-20-yne-3,17-diol, 21-chloro-6-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 240.9±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19379.05
ACD/KOC (pH 5.5): 40781.14
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19378.63
ACD/KOC (pH 7.4): 40780.24
Polar Surface Area: 40 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 300.9±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-011  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.3194
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.648 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0703
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7475  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2063
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0895
 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):  5.41E-007 Pa (4.06E-009 mm Hg)
  Log Koa (Koawin est  ): 10.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54 
       Octanol/air (Koa) model:  0.00257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8719 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059799 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6798
      Log Koc:  3.832 

 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 = 3.095 (BCF = 1245)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5607  hours   (233.6 days)
    Half-Life from Model Lake : 6.133E+004  hours   (2555 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00367         0.43         1000       
   Water     4.62            4.32e+003    1000       
   Soil      76.2            8.64e+003    1000       
   Sediment  19.2            3.89e+004    0          
     Persistence Time: 5.51e+003 hr

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