ChemSpider 2D Image | 3?-hydroxynorethynodrel | C20H28O2

3?-hydroxynorethynodrel

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID118802
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3α,17α)-19-Norpregn-5(10)-en-20-yne-3,17-diol
(3α,17α)-19-Norpregn-5(10)-en-20-in-3,17-diol [German] [ACD/IUPAC Name]
(3α,17α)-19-Norpregn-5(10)-en-20-yne-3,17-diol [ACD/IUPAC Name]
(3α,17α)-19-Norprégn-5(10)-én-20-yne-3,17-diol [French] [ACD/IUPAC Name]
19-Nor-17α-pregn-5(10)-en-20-yne-3α,17-diol (8CI)
19-Nor-17α-pregn-5(10)-en-20-yne-3α,17β-diol
21466-08-0 [RN]
3?-hydroxynorethynodrel
Estr-5(10)-ene-3,17-diol, 17-ethynyl-, (3α,17β)- [ACD/Index Name]
(3R,8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C14652 [DBID]
NSC 77061 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 443.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±6.0 kJ/mol
Flash Point: 201.4±23.3 °C
Index of Refraction: 1.586
Molar Refractivity: 86.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.23
ACD/KOC (pH 5.5): 3177.99
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.23
ACD/KOC (pH 7.4): 3177.98
Polar Surface Area: 40 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 258.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 5.03E-008 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):  2.003
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.663 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 :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.612E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3954
   Biowin2 (Non-Linear Model)     :   0.0270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3424
   Biowin6 (MITI Non-Linear Model):   0.0621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7015
 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):  6.71E-006 Pa (5.03E-008 mm Hg)
  Log Koa (Koawin est  ): 9.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.0952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3724 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.002998 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1442
      Log Koc:  3.159 

 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 = 2.712 (BCF = 515.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8252  hours   (343.9 days)
    Half-Life from Model Lake : 9.017E+004  hours   (3757 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.00824         0.202        1000       
   Water     15.6            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  9.96            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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