ChemSpider 2D Image | E2-CDS | C25H31NO3

E2-CDS

  • Molecular FormulaC25H31NO3
  • Average mass393.518 Da
  • Monoisotopic mass393.230408 Da
  • ChemSpider ID60711

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-3-hydroxyestra-1(10),2,4-trien-17-yl 1-methyl-1,4-dihydropyridine-3-carboxylate
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl 1-methyl-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl-1-methyl-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
103562-82-9 [RN]
1-Méthyl-1,4-dihydro-3-pyridinecarboxylate de (17β)-3-hydroxyestra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC Name]
3-pyridinecarboxylic acid, 1,4-dihydro-1-methyl-, (17β)-3-hydroxyestra-1(10),2,4-trien-17-yl ester
3-Pyridinecarboxylic acid, 1,4-dihydro-1-methyl-, (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]
C05R6FO70O
E2-CDS
(3-Hydroxy-17-((1-methyl-1,4-dihydropyridin-3-yl)carbonyl)oxy)estra-1,3,5(10)-triene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 554.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1232.78
ACD/KOC (pH 5.5): 5498.41
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1374.80
ACD/KOC (pH 7.4): 6131.85
Polar Surface Area: 50 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 320.3±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.43E-011  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  0.1115
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0248 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.379E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -10.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5703
   Biowin2 (Non-Linear Model)     :   0.4053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9095  (months      )
   Biowin4 (Primary Survey Model) :   2.9701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0664
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7913
 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):  1.06E-006 Pa (7.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  2.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.3080 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.297E+006
      Log Koc:  6.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.544E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.223  years  
  Kb Half-Life at pH 7:     142.230  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.861 (BCF = 7267)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.278E+008  hours   (2.616E+007 days)
    Half-Life from Model Lake : 6.849E+009  hours   (2.854E+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       0.000716        0.985        1000       
   Water     2.64            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  46.4            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

Click to predict properties on the Chemicalize site


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