ChemSpider 2D Image | 5-Chloro-17-hydroxy-19-norpregn-20-yn-3-one | C20H27ClO2

5-Chloro-17-hydroxy-19-norpregn-20-yn-3-one

  • Molecular FormulaC20H27ClO2
  • Average mass334.880 Da
  • Monoisotopic mass334.169952 Da
  • ChemSpider ID216078

More details:






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

5-Chlor-17-hydroxy-19-norpregn-20-in-3-on [German] [ACD/IUPAC Name]
5-Chloro-17-hydroxy-19-norpregn-20-yn-3-one [ACD/IUPAC Name]
5-Chloro-17-hydroxy-19-norprégn-20-yn-3-one [French] [ACD/IUPAC Name]
Estran-3-one, 5-chloro-17-ethynyl-17-hydroxy- [ACD/Index Name]
13809-81-9 [RN]
16006-64-7 [RN]
5-Chloro-17-ethynyl-17-hydroxyestran-3-one

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

NCIOpen2_007702 [DBID]
NSC60468 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 458.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 231.3±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.91
ACD/KOC (pH 5.5): 2393.36
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.91
ACD/KOC (pH 7.4): 2393.35
Polar Surface Area: 37 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 276.7±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-007 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):  67.51
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -7.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0682
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6271  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7814  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2653
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5750
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 10.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.0163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9017 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4115
      Log Koc:  3.614 

 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 = 1.611 (BCF = 40.87)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.904E+006  hours   (1.21E+005 days)
    Half-Life from Model Lake : 3.168E+007  hours   (1.32E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.00757         7.35         1000       
   Water     7.11            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.2             3.89e+004    0          
     Persistence Time: 6.07e+003 hr




                    

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