ChemSpider 2D Image | 5-Chloro-N-(2,6-dichloro-4-nitrophenyl)-2-hydroxybenzamide | C13H7Cl3N2O4

5-Chloro-N-(2,6-dichloro-4-nitrophenyl)-2-hydroxybenzamide

  • Molecular FormulaC13H7Cl3N2O4
  • Average mass361.565 Da
  • Monoisotopic mass359.947144 Da
  • ChemSpider ID2356530

More details:

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

5-Chlor-N-(2,6-dichlor-4-nitrophenyl)-2-hydroxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-(2,6-dichloro-4-nitrophenyl)-2-hydroxybenzamide [ACD/IUPAC Name]
5-Chloro-N-(2,6-dichloro-4-nitrophényl)-2-hydroxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-(2,6-dichloro-4-nitrophenyl)-2-hydroxy- [ACD/Index Name]
5-Chloro-N-(2,6-dichloro-4-nitro-phenyl)-2-hydroxy-benzamide
95874-26-3 [RN]
c13h7cl3n2o4

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

BAS 00347374 [DBID]
ZINC04611017 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 433.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 216.2±28.7 °C
    Index of Refraction: 1.712
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.02
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5380.10
    ACD/KOC (pH 5.5): 16241.71
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 2797.95
    ACD/KOC (pH 7.4): 8446.60
    Polar Surface Area: 95 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 72.2±3.0 dyne/cm
    Molar Volume: 214.4±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 7.25E-010 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):  0.8864
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -10.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0491
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6129  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3007
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5491
 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):  9.67E-008 Pa (7.25E-010 mm Hg)
  Log Koa (Koawin est  ): 15.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0544 E-12 cm3/molecule-sec
      Half-Life =     1.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3065
      Log Koc:  3.486 

 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 = 2.474 (BCF = 298.1)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.332E+009  hours   (1.805E+008 days)
    Half-Life from Model Lake : 4.726E+010  hours   (1.969E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000716        28.3         1000       
   Water     3.43            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.29            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

    Click to predict properties on the Chemicalize site


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