ChemSpider 2D Image | (1S,9R,16R,17S)-1,7,16-Trimethyl-4-azatetracyclo[7.6.2.0~4,17~.0~10,15~]heptadeca-6,10,12,14-tetraen-13-ol | C19H25NO

(1S,9R,16R,17S)-1,7,16-Trimethyl-4-azatetracyclo[7.6.2.04,17.010,15]heptadeca-6,10,12,14-tetraen-13-ol

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID19992499

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,9R,16R,17S)-1,7,16-Trimethyl-4-azatetracyclo[7.6.2.04,17.010,15]heptadeca-6,10,12,14-tetraen-13-ol [ACD/IUPAC Name]
(1S,9R,16R,17S)-1,7,16-Trimethyl-4-azatetracyclo[7.6.2.04,17.010,15]heptadeca-6,10,12,14-tetraen-13-ol [German] [ACD/IUPAC Name]
(1S,9R,16R,17S)-1,7,16-Triméthyl-4-azatétracyclo[7.6.2.04,17.010,15]heptadéca-6,10,12,14-tétraén-13-ol [French] [ACD/IUPAC Name]
5,7-Ethano-5H-naphth(2,1-b)azepin-9-ol, 1,4,5a,6,7,11b-hexahydro-2,6,7-trimethyl-, (5α,5aβ,6β,7α,11bβ)-
5,7-Ethano-5H-naphth[2,1-b]azepin-9-ol, 1,4,5a,6,7,11b-hexahydro-2,6,7-trimethyl-, (5aS,6R,7S,11bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 199.2±27.4 °C
Index of Refraction: 1.618
Molar Refractivity: 85.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 6.29
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 46.12
ACD/KOC (pH 7.4): 254.07
Polar Surface Area: 23 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 245.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 4.39E-006 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):  85.31
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.888 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -7.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3939
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0875  (months      )
   Biowin4 (Primary Survey Model) :   2.9686  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0421
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5733
 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):  0.000585 Pa (4.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00513 
       Octanol/air (Koa) model:  0.492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.156 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.9653 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.716E+005
      Log Koc:  5.570 

 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 = 2.764 (BCF = 581.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.554E+006  hours   (1.064E+005 days)
    Half-Life from Model Lake : 2.786E+007  hours   (1.161E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.00174         0.402        1000       
   Water     8.37            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  8.26            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement