ChemSpider 2D Image | GXM4PER6WZ | C22H32O2

GXM4PER6WZ

  • Molecular FormulaC22H32O2
  • Average mass328.488 Da
  • Monoisotopic mass328.240234 Da
  • ChemSpider ID8059589

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-17-Methoxy-3-propoxyestra-1(10),2,4-trien [German] [ACD/IUPAC Name]
(17β)-17-Methoxy-3-propoxyestra-1(10),2,4-triene [ACD/IUPAC Name]
(17β)-17-Méthoxy-3-propoxyestra-1(10),2,4-triène [French] [ACD/IUPAC Name]
(1S,3aS,3bR,9bS,11aS)-1-methoxy-11a-methyl-7-propoxy-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene
(1S,3aS,3bR,9bS,11aS)-1-methoxy-11a-methyl-7-propoxy-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthrene
17b-Methoxy-3-propoxyestra-1,3,5(10)-triene
17β-Methoxy-3-propoxyestra-1,3,5(10)-triene
254-361-6 [EINECS]
Estra-1(10),2,4-triene, 17-methoxy-3-propoxy-, (17β)- [ACD/Index Name]
GXM4PER6WZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3546 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 436.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.7±3.0 kJ/mol
    Flash Point: 153.3±28.3 °C
    Index of Refraction: 1.546
    Molar Refractivity: 98.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.48
    ACD/LogD (pH 5.5): 5.63
    ACD/BCF (pH 5.5): 11109.41
    ACD/KOC (pH 5.5): 27383.87
    ACD/LogD (pH 7.4): 5.63
    ACD/BCF (pH 7.4): 11109.41
    ACD/KOC (pH 7.4): 27383.87
    Polar Surface Area: 18 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 40.6±5.0 dyne/cm
    Molar Volume: 309.6±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-007  (Modified Grain method)
    Subcooled liquid VP: 1.34E-005 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):  0.04352
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-005  atm-m3/mole
   Group Method:   2.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.770E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3011
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0446  (months      )
   Biowin4 (Primary Survey Model) :   3.1507  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1944
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7353
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 9.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.000794 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.0597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2529 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.331E+004
      Log Koc:  4.921 

 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 = 4.063 (BCF = 1.156e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        435  hours   (18.12 days)
    Half-Life from Model Lake :       4897  hours   (204 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.0285          2.49         1000       
   Water     2.5             1.44e+003    1000       
   Soil      34.8            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 4.01e+003 hr

    Click to predict properties on the Chemicalize site


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