ChemSpider 2D Image | 1-Ethyl-1,2,3,4,4a,5,5a,9a-octahydrobenzo[g]quinoline-6,7-diol | C15H21NO2

1-Ethyl-1,2,3,4,4a,5,5a,9a-octahydrobenzo[g]quinoline-6,7-diol

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID118459

More details:

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

1-Ethyl-1,2,3,4,4a,5,5a,9a-octahydrobenzo[g]chinolin-6,7-diol [German] [ACD/IUPAC Name]
1-Éthyl-1,2,3,4,4a,5,5a,9a-octahydrobenzo[g]quinoléine-6,7-diol [French] [ACD/IUPAC Name]
1-Ethyl-1,2,3,4,4a,5,5a,9a-octahydrobenzo[g]quinoline-6,7-diol [ACD/IUPAC Name]
Benzo[g]quinoline-6,7-diol, 1-ethyl-1,2,3,4,4a,5,5a,9a-octahydro- [ACD/Index Name]
83964-62-9 [RN]
898-18-0 [RN]
Benzo(q)quinoline-6,7-diol, 1-ethyl-1,2,3,4,4a,5,10,10a-octahydro-, trans-
N-Ethyl-6,7-dihydroxyoctahydrobenzo(g)quinoline

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

TL 333 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 442.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 243.1±27.4 °C
Index of Refraction: 1.622
Molar Refractivity: 71.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 16.25
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 37.67
ACD/KOC (pH 7.4): 359.11
Polar Surface Area: 44 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 202.5±5.0 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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  432.5
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.877 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 :   9.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.3797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7177  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6091
 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):  6.47E-006 Pa (4.85E-008 mm Hg)
  Log Koa (Koawin est  ): 8.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  7.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.00586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.4529 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.762 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   418.063751 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      3.947 Min
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.09
      Log Koc:  1.533 

 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 = 0.880 (BCF = 7.591)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+005  hours   (4193 days)
    Half-Life from Model Lake : 1.098E+006  hours   (4.575E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00344         0.0595       1000       
   Water     29.6            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 836 hr

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