ChemSpider 2D Image | 6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,2-diol | C17H17NO2

6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,2-diol

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID133168

More details:






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

4H-Dibenzo[de,g]quinoline-1,2-diol, 5,6,6a,7-tetrahydro-6-methyl- [ACD/Index Name]
6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-1,2-diol [German] [ACD/IUPAC Name]
6-Méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine-1,2-diol [French] [ACD/IUPAC Name]
6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,2-diol [ACD/IUPAC Name]
1,2-dihydroxyaporphine
3175-79-9 [RN]
4H-DIBENZO[DE,G]QUINOLINE-1,2-DIOL,5,6,6A,7-TETRAHYDRO-6-METHYL-, (R)- (9CI)
50976-96-0 [RN]
dihydroxyaporphine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 472.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 267.6±27.4 °C
Index of Refraction: 1.682
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.36
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 34.30
ACD/KOC (pH 7.4): 302.41
Polar Surface Area: 44 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 205.6±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 5.35E-008 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):  239.6
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  918.34 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 :   5.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.864E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -13.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7560
   Biowin2 (Non-Linear Model)     :   0.4903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0995
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9646
 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):  7.13E-006 Pa (5.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  6.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.0295 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.453E+005
      Log Koc:  5.390 

 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 = 1.442 (BCF = 27.66)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+012  hours   (6.877E+010 days)
    Half-Life from Model Lake : 1.801E+013  hours   (7.502E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       9.74e-008       1.14         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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