ChemSpider 2D Image | 1-Methylestrone | C19H24O2

1-Methylestrone

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID10128452
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

1-Methylestrone
3-Hydroxy-1-methylestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
3-Hydroxy-1-methylestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
3-Hydroxy-1-méthylestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
4011-48-7 [RN]
Estra-1,3,5(10)-trien-17-one, 3-hydroxy-1-methyl- [ACD/Index Name]
1,3,5(10)-ESTRATRIEN-1-METHYL-3-OL-17-ONE
Estra-1,3,5(10)-trien-17-one,3-hydroxy-1-methyl- (7CI,8CI,9CI)
Estra-1,3,5(10)-trien-17-one,3-hydroxy-1-methyl-(7ci,8ci,9ci)

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

40063FA5LS [DBID]
C15323 [DBID]
UNII:40063FA5LS [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 195.4±21.3 °C
Index of Refraction: 1.582
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.86
ACD/KOC (pH 5.5): 2549.01
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.44
ACD/KOC (pH 7.4): 2546.38
Polar Surface Area: 37 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 248.4±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.42E-006 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):  22.99
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.773E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7149
   Biowin2 (Non-Linear Model)     :   0.3621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1679  (months      )
   Biowin4 (Primary Survey Model) :   3.0959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2320
   Biowin6 (MITI Non-Linear Model):   0.0882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1758
 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):  0.000189 Pa (1.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.364 
       Mackay model           :  0.559 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5515 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.954E+004
      Log Koc:  4.695 

 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 = 2.364 (BCF = 231)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.356E+006  hours   (9.819E+004 days)
    Half-Life from Model Lake : 2.571E+007  hours   (1.071E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00303         1.13         1000       
   Water     8.99            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.57            1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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