ChemSpider 2D Image | 2-Chloro-7,8-dihydro-7,8-quinolinediol | C9H8ClNO2

2-Chloro-7,8-dihydro-7,8-quinolinediol

  • Molecular FormulaC9H8ClNO2
  • Average mass197.618 Da
  • Monoisotopic mass197.024353 Da
  • ChemSpider ID19993268

More details:

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

2-Chlor-7,8-dihydro-7,8-chinolindiol [German] [ACD/IUPAC Name]
2-Chloro-7,8-dihydro-7,8-quinoléinediol [French] [ACD/IUPAC Name]
2-Chloro-7,8-dihydro-7,8-quinolinediol [ACD/IUPAC Name]
2-Chloro-7,8-dihydroquinoline-7,8-diol
7,8-Quinolinediol, 2-chloro-7,8-dihydro- [ACD/Index Name]
(7s,8r)-2-chloro-7,8-dihydroquinoline-7,8-diol
151262-67-8 [RN]
18229-17-9 [RN]
1823315-07-6 [RN]
2-chloro-7,8-dihydro-7,8-dihydroxyquinoline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 385.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 187.0±27.9 °C
Index of Refraction: 1.683
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 54.82
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.89
ACD/KOC (pH 7.4): 54.82
Polar Surface Area: 53 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 128.7±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-007  (Modified Grain method)
    Subcooled liquid VP: 5.92E-006 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):  1.592e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6589e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6339
   Biowin2 (Non-Linear Model)     :   0.2287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4507
   Biowin6 (MITI Non-Linear Model):   0.1947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0750
 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):  0.000789 Pa (5.92E-006 mm Hg)
  Log Koa (Koawin est  ): 8.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.00938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9640 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.785E+006  hours   (1.994E+005 days)
    Half-Life from Model Lake :  5.22E+007  hours   (2.175E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00262         1.27         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 985 hr

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