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ChemSpider 2D Image | (6aR)-6-Methyl-2-(4-methylphenyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol | C24H23NO2

(6aR)-6-Methyl-2-(4-methylphenyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID9719727
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(6aR)-6-Methyl-2-(4-methylphenyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-10,11-diol [German] [ACD/IUPAC Name]
(6aR)-6-Méthyl-2-(4-méthylphényl)-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine-10,11-diol [French] [ACD/IUPAC Name]
(6aR)-6-Methyl-2-(4-methylphenyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol [ACD/IUPAC Name]
4H-Dibenzo[de,g]quinoline-10,11-diol, 5,6,6a,7-tetrahydro-6-methyl-2-(4-methylphenyl)-, (6aR)- [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: 576.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 319.8±28.8 °C
Index of Refraction: 1.670
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 22.32
ACD/KOC (pH 5.5): 80.25
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1011.42
ACD/KOC (pH 7.4): 3637.52
Polar Surface Area: 44 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 287.2±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-014  (Modified Grain method)
    Subcooled liquid VP: 3.85E-012 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):  0.3243
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063768 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 :   7.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.495E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -8.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7442
   Biowin2 (Non-Linear Model)     :   0.1858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0573
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4210
 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):  5.13E-010 Pa (3.85E-012 mm Hg)
  Log Koa (Koawin est  ): 13.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E+003 
       Octanol/air (Koa) model:  7.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 542.6480 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.192 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    99.677498 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.556 Min
   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    :  2492
      Log Koc:  3.397 

 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 = 3.119 (BCF = 1316)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+007  hours   (6.021E+005 days)
    Half-Life from Model Lake : 1.576E+008  hours   (6.569E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00597         0.174        1000       
   Water     12.1            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  25.3            8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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