ChemSpider 2D Image | (7S,8R)-2-Chloro-7,8-dihydro-7,8-quinolinediol | C9H8ClNO2

(7S,8R)-2-Chloro-7,8-dihydro-7,8-quinolinediol

  • Molecular FormulaC9H8ClNO2
  • Average mass197.618 Da
  • Monoisotopic mass197.024353 Da
  • ChemSpider ID167086

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7S,8R)-2-Chlor-7,8-dihydro-7,8-chinolindiol [German] [ACD/IUPAC Name]
(7S,8R)-2-Chloro-7,8-dihydro-7,8-quinoléinediol [French] [ACD/IUPAC Name]
(7S,8R)-2-Chloro-7,8-dihydro-7,8-quinolinediol [ACD/IUPAC Name]
7,8-Quinolinediol, 2-chloro-7,8-dihydro-, (7S,8R)- [ACD/Index Name]
(7s,8r)-2-chloro-7,8-dihydroquinoline-7,8-diol
151262-67-8 [RN]
2-chloro-7,8-dihydro-7,8-dihydroxyquinoline
CDHQ
Cis-2-chloro-7,8-dihydroquinoline-7,8-diol

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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 7.74E-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):  1353
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14590 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -6.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8595
   Biowin2 (Non-Linear Model)     :   0.6423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9092  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4972
   Biowin6 (MITI Non-Linear Model):   0.1240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8718
 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):  0.00103 Pa (7.74E-006 mm Hg)
  Log Koa (Koawin est  ): 8.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00291 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.095 
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  0.00797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.6334 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 Min
   Fraction sorbed to airborne particulates (phi): 0.142 (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 = 0.672 (BCF = 4.7)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+005  hours   (9526 days)
    Half-Life from Model Lake : 2.494E+006  hours   (1.039E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0344          0.515        1000       
   Water     30.4            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 494 hr

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