ChemSpider 2D Image | (17xi,20E)-21-Chloro-21-iodo-19-norpregna-1,3,5(10),20-tetraene-3,17-diol | C20H24ClIO2

(17ξ,20E)-21-Chloro-21-iodo-19-norpregna-1,3,5(10),20-tetraene-3,17-diol

  • Molecular FormulaC20H24ClIO2
  • Average mass458.761 Da
  • Monoisotopic mass458.050934 Da
  • ChemSpider ID4940763
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(17ξ,20E)-21-Chlor-21-iod-19-norpregna-1,3,5(10),20-tetraen-3,17-diol [German] [ACD/IUPAC Name]
(17ξ,20E)-21-Chloro-21-iodo-19-norpregna-1,3,5(10),20-tetraene-3,17-diol [ACD/IUPAC Name]
(17ξ,20E)-21-Chloro-21-iodo-19-norprégna-1,3,5(10),20-tétraène-3,17-diol [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 17-[(E)-2-chloro-2-iodoethenyl]- [ACD/Index Name]
(17α,20Z-Chloro)-21-chloro-21-iodovinylestradiol
(8R,9S,13S,14S)-17-[(E)-2-Chloro-2-iodoethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
151986-79-7 [RN]
21-Chloro-21-iodovinylestradiol
21-Cl-Ive2

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

Density: 1.6±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.698
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14224.61
ACD/KOC (pH 5.5): 32683.75
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14204.12
ACD/KOC (pH 7.4): 32636.66
Polar Surface Area: 40 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 280.5±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 7.84E-010 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):  0.141
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30476 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Halides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.410E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -9.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2750
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4946  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6810  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3628
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9300
 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):  1.05E-007 Pa (7.84E-010 mm Hg)
  Log Koa (Koawin est  ): 15.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.7 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7890 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003504 E-17 cm3/molecule-sec
      Half-Life =   327.101 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+005
      Log Koc:  5.133 

 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 = 3.861 (BCF = 7259)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+008  hours   (1.21E+007 days)
    Half-Life from Model Lake : 3.167E+009  hours   (1.319E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00415         2.09         1000       
   Water     1.46            4.32e+003    1000       
   Soil      57.1            8.64e+003    1000       
   Sediment  41.4            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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