ChemSpider 2D Image | chlorquinaldol | C10H7Cl2NO

chlorquinaldol

  • Molecular FormulaC10H7Cl2NO
  • Average mass228.075 Da
  • Monoisotopic mass226.990463 Da
  • ChemSpider ID6062

More details:

Featured data source
The Merck Index Online

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

200-789-3 [EINECS]
5,7-Dichlor-2-methyl-8-chinolinol [German] [ACD/IUPAC Name]
5,7-Dichlor-2-methylchinolin-8-ol
5,7-Dichloro-2-méthyl-8-quinoléinol [French] [ACD/IUPAC Name]
5,7-Dichloro-2-methyl-8-quinolinol [ACD/IUPAC Name]
5,7-dichloro-2-methylquinolin-8-ol
5,7-Dichloro-8-hydroxy-2-methylquinoline
5,7-Dichloro-8-hydroxyquinaldine
5,7-Dichloro-8-quinaldinol
72-80-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

156683 [DBID]
215 [DBID]
MFCD00023984 [DBID]
130532_ALDRICH [DBID]
35879_FLUKA [DBID]
AIDS020552 [DBID]
AIDS-020552 [DBID]
BRN 0156683 [DBID]
D5164_SIGMA [DBID]
KBio3_001984 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 350.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 165.9±26.5 °C
Index of Refraction: 1.679
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 15.21
ACD/KOC (pH 5.5): 90.18
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 5.56
ACD/KOC (pH 7.4): 32.98
Polar Surface Area: 33 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 155.4±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-006  (Modified Grain method)
    MP  (exp database):  114.5 deg C
    Subcooled liquid VP: 4.29E-005 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):  121.8
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.082 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   1.90E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.382E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4446
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1592  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1763
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5458
 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):  0.00572 Pa (4.29E-005 mm Hg)
  Log Koa (Koawin est  ): 12.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000524 
       Octanol/air (Koa) model:  0.438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8964 E-12 cm3/molecule-sec
      Half-Life =     0.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 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 = 1.594 (BCF = 39.26)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.654E+006  hours   (1.939E+005 days)
    Half-Life from Model Lake : 5.077E+007  hours   (2.115E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00143         17.2         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.842           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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