ChemSpider 2D Image | WIN 51,708 | C29H33N3O

WIN 51,708

  • Molecular FormulaC29H33N3O
  • Average mass439.592 Da
  • Monoisotopic mass439.262360 Da
  • ChemSpider ID7979005

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3aS,3bR,5aS,15aS,15bS,17aS)-1-Ethinyl-15a,17a-dimethyl-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-1H-benzimidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]chinazolin-1-ol [German] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,15aS,15bS,17aS)-1-Ethynyl-15a,17a-dimethyl-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-1H-benzimidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,15aS,15bS,17aS)-1-Éthynyl-15a,17a-diméthyl-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tétradécahydro-1H-benzimidazo[2,1-b]cyclopenta[5,6]naphto[1,2-g]quinazolin-1-ol [French] [ACD/IUPAC Name]
(1R,3aS,3bR,5aS,15aS,15bS,17aS)-1-Ethynyl-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-15a,17a-dimethyl-1H-benzimidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol
144177-30-0 [RN]
1H-Benzimidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol, 1-ethynyl-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-15a,17a-dimethyl-, (1R,3aS,3bR,5aS,15aS,15bS,17aS)- [ACD/Index Name]
WIN 51,708
(3S,4S,7S,8R,11S,12R,15S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-ol
(3S,4S,7S,8R,11S,12R,15S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-ol
17-?-Hydroxy-17-?-ethynyl-5-?-androstano[3,2-?]pyrimido[1,2-?]benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W103_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 130.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20672.77
ACD/KOC (pH 5.5): 41515.82
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22815.23
ACD/KOC (pH 7.4): 45818.39
Polar Surface Area: 50 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 330.4±7.0 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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-016  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.001036
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -12.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0958
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6161  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2942
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6088
 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):  1.36E-011 Pa (1.02E-013 mm Hg)
  Log Koa (Koawin est  ): 18.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+005 
       Octanol/air (Koa) model:  2.49E+005 
   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 =  54.9683 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.335 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  4.052E+005
      Log Koc:  5.608 

 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 = 3.911 (BCF = 8138)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.224E+010  hours   (2.177E+009 days)
    Half-Life from Model Lake : 5.699E+011  hours   (2.374E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0179          4.67         1000       
   Water     1.52            4.32e+003    1000       
   Soil      50.8            8.64e+003    1000       
   Sediment  47.7            3.89e+004    0          
     Persistence Time: 9.55e+003 hr

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