ChemSpider 2D Image | Nilestriol | C25H32O3

Nilestriol

  • Molecular FormulaC25H32O3
  • Average mass380.520 Da
  • Monoisotopic mass380.235138 Da
  • ChemSpider ID35146
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(16a,17b)-3-(Cyclopentyloxy)-17-ethynylestra-1,3,5(10)-triene-16,17-diol
(16α,17α)-3-(Cyclopentyloxy)-19-norpregna-1(10),2,4-trien-20-in-16,17-diol [German] [ACD/IUPAC Name]
(16α,17α)-3-(Cyclopentyloxy)-19-norpregna-1(10),2,4-trien-20-yne-16,17-diol [ACD/IUPAC Name]
(16α,17α)-3-(Cyclopentyloxy)-19-norprégna-1(10),2,4-trién-20-yne-16,17-diol [French] [ACD/IUPAC Name]
17a-Ethynylestra-1,3,5(10)-triene-3,16a,17b-triol 3-Cyclopentyl Ether
17α-Ethynylestra-1,3,5(10)-triene-3,16α,17β-triol 3-cyclopentyl ether
39791-20-3 [RN]
Estra-1(10),2,4-triene-16,17-diol, 3-(cyclopentyloxy)-17-ethynyl-, (16α,17β)- [ACD/Index Name]
Nilestriol [Wiki]
Nilestriolum [Latin]
More...

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

Lilly 49825 [DBID]
LY 49825 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 521.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.3±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 109.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1458.88
ACD/KOC (pH 5.5): 6403.29
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1458.87
ACD/KOC (pH 7.4): 6403.24
Polar Surface Area: 50 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 313.9±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.1148
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087226 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 :   2.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -8.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5985
   Biowin2 (Non-Linear Model)     :   0.2107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8862  (months      )
   Biowin4 (Primary Survey Model) :   3.0614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2389
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8929
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 13.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  5.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2836 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.254E+004
      Log Koc:  4.098 

 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 = 3.399 (BCF = 2507)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.054E+006  hours   (2.106E+005 days)
    Half-Life from Model Lake : 5.513E+007  hours   (2.297E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.033           2.1          1000       
   Water     6.44            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  38.7            1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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