ChemSpider 2D Image | N-Butyl-8-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-methyl-7-octynamide | C31H45NO3

N-Butyl-8-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-methyl-7-octynamide

  • Molecular FormulaC31H45NO3
  • Average mass479.694 Da
  • Monoisotopic mass479.339935 Da
  • ChemSpider ID116165
  • defined stereocentres - 2 of 5 defined stereocentres


More details:






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

7-Octynamide, N-butyl-8-[(8ξ,9ξ,14ξ,17α)-3,17-dihydroxyestra-1,3,5(10)-trien-17-yl]-N-methyl- [ACD/Index Name]
N-Butyl-8-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-methyl-7-octinamid [German] [ACD/IUPAC Name]
N-Butyl-8-[(13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl]-N-methyl-7-octynamide [ACD/IUPAC Name]
N-Butyl-8-[(13S,17R)-3,17-dihydroxy-13-méthyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrén-17-yl]-N-méthyl-7-octynamide [French] [ACD/IUPAC Name]
131811-66-0 [RN]
7-Octynamide, N-butyl-8-((17β)-3,17-dihydroxyestra-1,3,5(10)-trien-17-yl)-N-methyl-
Bmd-eto
N-Butyl,N-methyl-8-(3',17'-dihydroxyestra-1',3',5'(10')-trien-17'-yl)-7-octynamide
N-Butyl-8-((17β)-3,17-dihydroxyestra-1,3,5(10)-trien-17-yl)-N-methyl-7-octynamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 343.2±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 141.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12917.63
ACD/KOC (pH 5.5): 30504.98
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12899.44
ACD/KOC (pH 7.4): 30462.04
Polar Surface Area: 61 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 423.6±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-016  (Modified Grain method)
    Subcooled liquid VP: 1.59E-013 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):  0.005911
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012993 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 :   2.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -14.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6950
   Biowin2 (Non-Linear Model)     :   0.3426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8656  (months      )
   Biowin4 (Primary Survey Model) :   3.2259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0904
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6787
 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):  2.12E-011 Pa (1.59E-013 mm Hg)
  Log Koa (Koawin est  ): 21.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+005 
       Octanol/air (Koa) model:  1.28E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.3581 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.347E+006
      Log Koc:  6.971 

 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 = 3.023 (BCF = 1055)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+013  hours   (1.888E+012 days)
    Half-Life from Model Lake : 4.943E+014  hours   (2.06E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.000607        1.45         1000       
   Water     1.4             1.44e+003    1000       
   Soil      43.2            2.88e+003    1000       
   Sediment  55.4            1.3e+004     0          
     Persistence Time: 5.94e+003 hr




                    

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