ChemSpider 2D Image | (6aR)-6,6a-Dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol | C18H19NO2

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

  • Molecular FormulaC18H19NO2
  • Average mass281.349 Da
  • Monoisotopic mass281.141571 Da
  • ChemSpider ID166979

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6aR)-6,6a-Dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]chinolin-10,11-diol [German] [ACD/IUPAC Name]
(6aR)-6,6a-Diméthyl-5,6,6a,7-tétrahydro-4H-dibenzo[de,g]quinoléine-10,11-diol [French] [ACD/IUPAC Name]
(6aR)-6,6a-Dimethyl-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-6,6a-dimethyl-, (6aR)- [ACD/Index Name]
10,11-Dihydroxy-N-(11C)methylnorapomorphine
10,11-Dihydroxy-N-(methyl)norapomorphine
10,11-Dihydroxy-N-methylnorapomorphine
10,11-Doh-menam
147353-44-4 [RN]
6,6a-Dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol(apomorphine)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 461.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 249.1±27.4 °C
Index of Refraction: 1.671
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 9.97
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 67.96
ACD/KOC (pH 7.4): 485.72
Polar Surface Area: 44 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 220.4±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  85.47
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.89 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 :   2.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.174E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -7.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5419
   Biowin2 (Non-Linear Model)     :   0.0631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4304  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2711
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1943
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 9.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 493.6657 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.600 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.795006 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.988 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.99
      Log Koc:  1.799 

 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 = 1.342 (BCF = 22)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.767E+005  hours   (1.986E+004 days)
    Half-Life from Model Lake : 5.201E+006  hours   (2.167E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0109          0.226        1000       
   Water     21.6            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 981 hr

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