ChemSpider 2D Image | (8R)-7-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,13,14-triol | C17H17NO3

(8R)-7-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,13,14-triol

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID5036107

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6aR)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-2,10,11-triol [German] [ACD/IUPAC Name]
(6aR)-6-Méthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine-2,10,11-triol [French] [ACD/IUPAC Name]
(6aR)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol [ACD/IUPAC Name]
(8R)-7-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,13,14-triol
4H-Dibenzo[de,g]quinoline-2,10,11-triol, 5,6,6a,7-tetrahydro-6-methyl-, (6aR)- [ACD/Index Name]
(-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol
(R)(-)-2,10,11-trihydroxyaporphine
77630-01-4 [RN]
R(-)-6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol

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

Lopac-D-029 [DBID]
NCGC00015294-01 [DBID]
nchembio873-comp60 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 540.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 326.0±28.8 °C
Index of Refraction: 1.710
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 25.07
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 40.80
ACD/KOC (pH 7.4): 453.91
Polar Surface Area: 64 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 204.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-011  (Modified Grain method)
    Subcooled liquid VP: 5.31E-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):  499.2
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  608.36 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 :   6.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.094E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -17.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.6553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0911
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7884
 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):  7.08E-007 Pa (5.31E-009 mm Hg)
  Log Koa (Koawin est  ): 19.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24 
       Octanol/air (Koa) model:  1.98E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.8581 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.428 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.973E+005
      Log Koc:  5.599 

 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 = 1.072 (BCF = 11.81)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+016  hours   (6.798E+014 days)
    Half-Life from Model Lake :  1.78E+017  hours   (7.417E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.15e-010       0.848        1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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