ChemSpider 2D Image | Oxyclozanide | C13H6Cl5NO3

Oxyclozanide

  • Molecular FormulaC13H6Cl5NO3
  • Average mass401.457 Da
  • Monoisotopic mass398.879028 Da
  • ChemSpider ID15904

More details:

Featured data source
The Merck Index Online

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

1QS9G4876X
2,3,5-Trichlor-N-(3,5-dichlor-2-hydroxyphenyl)-6-hydroxybenzamid [German] [ACD/IUPAC Name]
2,3,5-Trichlor-N-(3,5-dichlor-2-hydroxyphenyl)-6-hydroxybenzolcarboxamid
2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide [ACD/IUPAC Name]
2,3,5-Trichloro-N-(3,5-dichloro-2-hydroxyphényl)-6-hydroxybenzamide [French] [ACD/IUPAC Name]
218-904-0 [EINECS]
2277-92-1 [RN]
3,3',5,5',6-Pentachloro-2'-hydroxysalicylanilide
Benzamide, 2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxy- [ACD/Index Name]
CV8576000
More...

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

2159 [DBID]
34078_RIEDEL [DBID]
BRN 2014120 [DBID]
CCRIS 5744 [DBID]
ICI 46638 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 446.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 223.5±28.7 °C
Index of Refraction: 1.722
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 68795.38
ACD/KOC (pH 5.5): 72211.97
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 743.58
ACD/KOC (pH 7.4): 780.51
Polar Surface Area: 70 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 224.9±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-013  (Modified Grain method)
    MP  (exp database):  210 deg C
    Subcooled liquid VP: 3.42E-011 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):  0.07938
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.469E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0861
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3375  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7266  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1716
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8680
 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):  4.56E-009 Pa (3.42E-011 mm Hg)
  Log Koa (Koawin est  ): 18.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  658 
       Octanol/air (Koa) model:  1.77E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5917 E-12 cm3/molecule-sec
      Half-Life =     2.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201E+004
      Log Koc:  4.080 

 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 = 3.550 (BCF = 3548)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.153E+011  hours   (1.314E+010 days)
    Half-Life from Model Lake :  3.44E+012  hours   (1.433E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       8.4e-005        55.9         1000       
   Water     1.15            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.8            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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