ChemSpider 2D Image | Surestryl | C21H26O3

Surestryl

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID10128336
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(11β,17α)-11-Methoxy-19-norpregna-1,3,5(10)-trien-20-in-3,17-diol [German] [ACD/IUPAC Name]
(11β,17α)-11-Methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol [ACD/IUPAC Name]
(11β,17α)-11-Méthoxy-19-norprégna-1,3,5(10)-trién-20-yne-3,17-diol [French] [ACD/IUPAC Name]
(11β,17β)-17-Ethynyl-11-methoxyestra-1(10),2,4-triene-3,17-diol
11b-Methoxy-17a-ethynyl-D1,3,5(10)estratriene-3,17b-diol
11b-Methoxy-17a-ethynylestradiol
11b-Methoxy-19-nor-17a-pregna-1,3,5(10)-trien-20-yne-3,17-diol
17a-Ethynyl-11b-methoxyestra-1,3,5(10)-triene-3,17b-diol
estra-1(10),2,4-triene-3,17-diol, 17-ethynyl-11-methoxy-, (11β,17β)-
Estra-1,3,5(10)-triene-3,17-diol, 17-ethynyl-11-methoxy-, (11β,17β)- [ACD/Index Name]
More...

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

R 2858 [DBID]
C14757 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.7±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.19
ACD/KOC (pH 5.5): 1616.35
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.83
ACD/KOC (pH 7.4): 1613.62
Polar Surface Area: 50 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 267.4±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) =  3.28
    Log Kow (Exper. database match) =  3.01
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-011  (Modified Grain method)
    MP  (exp database):  280 deg C
    Subcooled liquid VP: 2.17E-008 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):  283.7
       log Kow used: 3.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.019 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.996E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (exp database)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1021
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9516  (months      )
   Biowin4 (Primary Survey Model) :   2.9628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0182
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0192
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  66.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.3645 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8285
      Log Koc:  3.918 

 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 = 1.618 (BCF = 41.47)
       log Kow used: 3.01 (expkow database)

 Volatilization from Water:
    Henry LC:  9.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+010  hours   (4.744E+008 days)
    Half-Life from Model Lake : 1.242E+011  hours   (5.176E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00037         1.8          1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 2.67e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form