ChemSpider 2D Image | 16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16beta,17beta-diol | C23H34O3

16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16β,17β-diol

  • Molecular FormulaC23H34O3
  • Average mass358.514 Da
  • Monoisotopic mass358.250793 Da
  • ChemSpider ID215112

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(16β,17β)-16-Butyl-3-methoxyestra-1,3,5(10)-trien-16,17-diol [German] [ACD/IUPAC Name]
(16β,17β)-16-Butyl-3-methoxyestra-1,3,5(10)-triene-16,17-diol [ACD/IUPAC Name]
(16β,17β)-16-Butyl-3-méthoxyestra-1,3,5(10)-triène-16,17-diol [French] [ACD/IUPAC Name]
16-Butyl-3-methoxy-estra-1,3,5(10)-triene-16β,17β-diol
Estra-1,3,5(10)-triene-16,17-diol, 16-butyl-3-methoxy-, (16β,17β)- [ACD/Index Name]
(8R,9S,13R,16S,17R)-16-butyl-3-methoxy-13- methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H cyclopenta[a]phenanthrene-16,17-diol
7153-18-6 [RN]
ESTRA-1,3,5(10)-TRIENE-16B,17B-DIOL, 16-BUTYL-3-METHOXY- (8CI)

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

C14931 [DBID]
NSC58244 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 248.6±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4133.64
ACD/KOC (pH 5.5): 13494.74
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4133.64
ACD/KOC (pH 7.4): 13494.74
Polar Surface Area: 50 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 324.2±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.51E-009 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):  0.1641
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-009  atm-m3/mole
   Group Method:   4.55E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.733E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7174
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2331  (months      )
   Biowin4 (Primary Survey Model) :   3.3622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.0914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8512
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 12.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  0.509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0217 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3538
      Log Koc:  3.549 

 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 = 3.380 (BCF = 2400)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+005  hours   (1.966E+004 days)
    Half-Life from Model Lake : 5.147E+006  hours   (2.144E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0365          2.33         1000       
   Water     6.56            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  37.8            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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