ChemSpider 2D Image | estrapronicate | C27H31NO4

estrapronicate

  • Molecular FormulaC27H31NO4
  • Average mass433.539 Da
  • Monoisotopic mass433.225311 Da
  • ChemSpider ID59806
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17b)-3-(Propanoyloxy)estra-1(10),2,4-trien-17-yl Pyridine-3-carboxylate
(17β)-3-(propanoyloxy)estra-1(10),2,4-trien-17-yl pyridine-3-carboxylate
(17β)-3-(Propionyloxy)estra-1(10),2,4-trien-17-yl nicotinate
(17β)-3-(Propionyloxy)estra-1,3,5(10)-trien-17-yl nicotinate [ACD/IUPAC Name]
(17β)-3-(Propionyloxy)estra-1,3,5(10)-trien-17-yl-nicotinat [German] [ACD/IUPAC Name]
223-964-6 [EINECS]
3843
3-pyridinecarboxylic acid, (17β)-3-(1-oxopropoxy)estra-1(10),2,4-trien-17-yl ester
3-Pyridinecarboxylic acid, (17β)-3-(1-oxopropoxy)estra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]
4140-20-9 [RN]
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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: 558.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 120.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7286.23
ACD/KOC (pH 5.5): 20223.56
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7316.17
ACD/KOC (pH 7.4): 20306.67
Polar Surface Area: 65 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 354.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.02178
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052632 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.739E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -8.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6603
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9455  (months      )
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3222
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0006
 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):  5.65E-006 Pa (4.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.531 
       Octanol/air (Koa) model:  38.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0322 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.748E+006
      Log Koc:  6.243 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.497E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.347  days   
  Kb Half-Life at pH 7:     123.472  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.753 (BCF = 5661)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+007  hours   (5.392E+005 days)
    Half-Life from Model Lake : 1.412E+008  hours   (5.882E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00687         9.86         1000       
   Water     3.06            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  43.3            1.3e+004     0          
     Persistence Time: 4.72e+003 hr




                    

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