ChemSpider 2D Image | 1-(6-{[3-Methoxyestra-1,3,5(10)-trien-17-yl]amino}hexyl)-2,5-pyrrolidinedione | C29H42N2O3

1-(6-{[3-Methoxyestra-1,3,5(10)-trien-17-yl]amino}hexyl)-2,5-pyrrolidinedione

  • Molecular FormulaC29H42N2O3
  • Average mass466.655 Da
  • Monoisotopic mass466.319550 Da
  • ChemSpider ID5419

More details:






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

1-(6-{[3-Methoxyestra-1,3,5(10)-trien-17-yl]amino}hexyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(6-{[3-Methoxyestra-1,3,5(10)-trien-17-yl]amino}hexyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(6-{[3-Méthoxyestra-1,3,5(10)-trién-17-yl]amino}hexyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[6-[[3-methoxyestra-1,3,5(10)-trien-17-yl]amino]hexyl]- [ACD/Index Name]
1-[6-((17β-3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl]-2,5-pyrrolidinedione
142878-12-4 [RN]

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

U-73343 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 641.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 341.8±31.5 °C
Index of Refraction: 1.578
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 8.12
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 13.53
Polar Surface Area: 59 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 405.3±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-014  (Modified Grain method)
    Subcooled liquid VP: 8.91E-012 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):  0.00975
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.699E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -10.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7365
   Biowin2 (Non-Linear Model)     :   0.3039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7724  (months      )
   Biowin4 (Primary Survey Model) :   3.0043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3572
 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):  1.19E-009 Pa (8.91E-012 mm Hg)
  Log Koa (Koawin est  ): 16.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  1.35E+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 = 201.3630 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 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    :  1.162E+006
      Log Koc:  6.065 

 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 = 3.879 (BCF = 7570)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.178E+009  hours   (1.324E+008 days)
    Half-Life from Model Lake : 3.467E+010  hours   (1.444E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0142          1.27         1000       
   Water     3.12            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 3.82e+003 hr




                    

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