ChemSpider 2D Image | (17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl 2-aminobenzoate | C25H29NO3

(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl 2-aminobenzoate

  • Molecular FormulaC25H29NO3
  • Average mass391.503 Da
  • Monoisotopic mass391.214752 Da
  • ChemSpider ID159275
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl 2-aminobenzoate [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl-2-aminobenzoat [German] [ACD/IUPAC Name]
2-Aminobenzoate de (17β)-17-hydroxyestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-triene-3,17-diol, 3-(2-aminobenzoate), (17β)- [ACD/Index Name]
111111-97-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.3±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3433.57
ACD/KOC (pH 5.5): 11814.94
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3434.96
ACD/KOC (pH 7.4): 11819.68
Polar Surface Area: 73 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 319.9±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-013  (Modified Grain method)
    Subcooled liquid VP: 3.16E-011 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):  0.0309
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.868E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5857
   Biowin2 (Non-Linear Model)     :   0.5425
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.2424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0906
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9038
 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):  4.21E-009 Pa (3.16E-011 mm Hg)
  Log Koa (Koawin est  ): 16.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  712 
       Octanol/air (Koa) model:  1.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.0767 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.795E+004
      Log Koc:  4.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.876E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.764  days   
  Kb Half-Life at pH 7:       1.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.852 (BCF = 7111)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.94E+009  hours   (1.642E+008 days)
    Half-Life from Model Lake : 4.299E+010  hours   (1.791E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0136          2.02         1000       
   Water     3.01            1.44e+003    1000       
   Soil      44.8            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 4.19e+003 hr




                    

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