ChemSpider 2D Image | 5,6,7,8-Tetrahydro-6-methyldibenz(c,e)azocine-1,2-diol | C16H17NO2

5,6,7,8-Tetrahydro-6-methyldibenz(c,e)azocine-1,2-diol

  • Molecular FormulaC16H17NO2
  • Average mass255.312 Da
  • Monoisotopic mass255.125931 Da
  • ChemSpider ID2339716

More details:

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

5,6,7,8-Tetrahydro-6-methyldibenz(c,e)azocine-1,2-diol
6-Methyl-5,6,7,8-tetrahydrodibenzo[c,e]azocin-1,2-diol [German] [ACD/IUPAC Name]
6-Methyl-5,6,7,8-tetrahydrodibenzo[c,e]azocine-1,2-diol [ACD/IUPAC Name]
6-Méthyl-5,6,7,8-tétrahydrodibenzo[c,e]azocine-1,2-diol [French] [ACD/IUPAC Name]
Dibenz(c,e)azocine-1,2-diol, 5,6,7,8-tetrahydro-6-methyl-
Dibenz[c,e]azocine-1,2-diol, 5,6,7,8-tetrahydro-6-methyl- [ACD/Index Name]
26955-02-2 [RN]
Apogalanthamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 265.2±27.4 °C
Index of Refraction: 1.636
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 7.23
ACD/KOC (pH 7.4): 72.82
Polar Surface Area: 44 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 209.5±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  290.6
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4738.6 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 :   1.19E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.595E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -13.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7070
   Biowin2 (Non-Linear Model)     :   0.3904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0458
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9786
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 16.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7509 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.33E+005
      Log Koc:  5.124 

 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 = 1.427 (BCF = 26.73)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.862E+011  hours   (3.276E+010 days)
    Half-Life from Model Lake : 8.576E+012  hours   (3.573E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       9.75e-008       1.82         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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