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ChemSpider 2D Image | 1-methylestra-1,3,5(10),6-tetraene-3,17?-diol | C19H24O2

1-methylestra-1,3,5(10),6-tetraene-3,17?-diol

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID193501
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-1-Methylestra-1,3,5(10),6-tetraen-3,17-diol [German] [ACD/IUPAC Name]
(17β)-1-Methylestra-1,3,5(10),6-tetraene-3,17-diol [ACD/IUPAC Name]
(17β)-1-Méthylestra-1,3,5(10),6-tétraène-3,17-diol [French] [ACD/IUPAC Name]
10506-68-0 [RN]
1-methylestra-1,3,5(10),6-tetraene-3,17?-diol
1-Methylestra-1,3,5(10),6-tetraene-3,17β-diol
Estra-1,3,5(10),6-tetraene-3,17-diol, 1-methyl-, (17β)- [ACD/Index Name]
Estra-1,3,5(10),6-tetraene-3,17β-diol, 1-methyl-
(8R,9S,13S,14S,17S)-1,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
1-METHYLESTRA-1,3,5(10),6-TETRAENE-3,17β-DIOL
More...

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

4VUO1Y78RM [DBID]
C15255 [DBID]
NSC9783 [DBID]
UNII:4VUO1Y78RM [DBID]
UNII-4VUO1Y78RM [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 219.2±23.3 °C
Index of Refraction: 1.610
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.14
ACD/KOC (pH 5.5): 2481.99
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 387.39
ACD/KOC (pH 7.4): 2477.21
Polar Surface Area: 40 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 242.2±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.03E-007 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):  41.54
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.6053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3362
   Biowin6 (MITI Non-Linear Model):   0.0871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5170
 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):  1.37E-005 Pa (1.03E-007 mm Hg)
  Log Koa (Koawin est  ): 13.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  6.89 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8059 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.651E+004
      Log Koc:  4.423 

 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 = 2.592 (BCF = 390.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.948E+007  hours   (2.478E+006 days)
    Half-Life from Model Lake : 6.489E+008  hours   (2.704E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00123         0.849        1000       
   Water     10.7            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  4.84            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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