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ChemSpider 2D Image | Clioquinol | C9H5ClINO

Clioquinol

  • Molecular FormulaC9H5ClINO
  • Average mass305.500 Da
  • Monoisotopic mass304.910431 Da
  • ChemSpider ID2686

More details:



Featured data source



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

130-26-7 [RN]
5-21-03-00294 [Beilstein]
5-Chlor-7-iod-8-chinolinol [German] [ACD/IUPAC Name]
5-Chlor-7-jod-8-hydroxy-chinolin [German]
5-Chloro-7-iodo-8-quinoléinol [French] [ACD/IUPAC Name]
5-Chloro-7-iodo-8-quinolinol [ACD/IUPAC Name]
5-chloro-7-iodoquinolin-8-ol
8-Quinolinol, 5-chloro-7-iodo- [ACD/Index Name]
Cliochinolo [DCIT]
Clioqinol
More...

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

24880_FLUKA [DBID]
33931_RIEDEL [DBID]
AI3-16451 [DBID]
AIDS020554 [DBID]
AIDS-020554 [DBID]
BRN 0153637 [DBID]
C8133_SIGMA [DBID]
Caswell No. 193 [DBID]
CCRIS 6050 [DBID]
EPA Pesticide Chemical Code 024001 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 350.4±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: 165.7±26.5 °C
Index of Refraction: 1.768
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 34.02
ACD/KOC (pH 5.5): 215.54
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 8.04
ACD/KOC (pH 7.4): 50.96
Polar Surface Area: 33 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 149.2±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-007  (Modified Grain method)
    MP  (exp database):  178.5 deg C
    Subcooled liquid VP: 1.42E-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):  46.78
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-011  atm-m3/mole
   Group Method:   5.11E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.085E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2231
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1542  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1328
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 12.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5559 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8304
      Log Koc:  3.919 

 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 = 1.575 (BCF = 37.59)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.003E+007  hours   (8.344E+005 days)
    Half-Life from Model Lake : 2.185E+008  hours   (9.103E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.000458        30           1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.787           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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