ChemSpider 2D Image | 1-[(1S,9R,13R)-4-Hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.0~2,7~]trideca-2,4,6-trien-13-yl]-6-methyl-3-heptanone | C23H35NO2

1-[(1S,9R,13R)-4-Hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-6-methyl-3-heptanone

  • Molecular FormulaC23H35NO2
  • Average mass357.530 Da
  • Monoisotopic mass357.266785 Da
  • ChemSpider ID2342727

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(1S,9R,13R)-4-Hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-6-methyl-3-heptanon [German] [ACD/IUPAC Name]
1-[(1S,9R,13R)-4-Hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-6-methyl-3-heptanone [ACD/IUPAC Name]
1-[(1S,9R,13R)-4-Hydroxy-1,10,13-triméthyl-10-azatricyclo[7.3.1.02,7]tridéca-2,4,6-trién-13-yl]-6-méthyl-3-heptanone [French] [ACD/IUPAC Name]
3-Heptanone, 1-[(2R,6S,11R)-1,2,3,4,5,6-hexahydro-8-hydroxy-3,6,11-trimethyl-2,6-methano-3-benzazocin-11-yl]-6-methyl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 474.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 241.0±28.7 °C
Index of Refraction: 1.527
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.61
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 19.64
ACD/KOC (pH 7.4): 102.00
Polar Surface Area: 41 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 347.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  0.5844
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47559 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.338E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -8.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1698
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8675  (months      )
   Biowin4 (Primary Survey Model) :   2.8442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1673
 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):  8.13E-007 Pa (6.1E-009 mm Hg)
  Log Koa (Koawin est  ): 13.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  5.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.4358 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.755 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5469
      Log Koc:  3.738 

 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 = 2.888 (BCF = 773.2)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+007  hours   (8.974E+005 days)
    Half-Life from Model Lake :  2.35E+008  hours   (9.79E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0121          0.72         1000       
   Water     9.86            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  14.1            1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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