ChemSpider 2D Image | 3,5-dichlorosalicylanilide | C13H9Cl2NO2

3,5-dichlorosalicylanilide

  • Molecular FormulaC13H9Cl2NO2
  • Average mass282.122 Da
  • Monoisotopic mass281.001038 Da
  • ChemSpider ID3427315

More details:

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

3,5-Dichlor-2-hydroxy-N-phenylbenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-2-hydroxy-N-phenylbenzamide [ACD/IUPAC Name]
3,5-Dichloro-2-hydroxy-N-phénylbenzamide [French] [ACD/IUPAC Name]
3,5-dichlorosalicylanilide
4214-48-6 [RN]
Benzamide, 3,5-dichloro-2-hydroxy-N-phenyl- [ACD/Index Name]
3,5-Dichloro-2-hydroxy-N-phenyl-benzamide

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

4S7Q7KJ1PT [DBID]
UNII:4S7Q7KJ1PT [DBID]
UNII-4S7Q7KJ1PT [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 357.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 170.2±27.9 °C
Index of Refraction: 1.686
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1248.40
ACD/KOC (pH 5.5): 4792.70
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 34.85
ACD/KOC (pH 7.4): 133.79
Polar Surface Area: 49 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 190.6±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) =  4.59
    Log Kow (Exper. database match) =  4.01
       Exper. Ref:  Terada,H et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 7.8E-008 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):  22.29
       log Kow used: 4.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (exp database)
  Log Kaw used:  -8.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7024
   Biowin2 (Non-Linear Model)     :   0.5916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1867  (months      )
   Biowin4 (Primary Survey Model) :   3.3600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1335
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9054
 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):  1.04E-005 Pa (7.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8365 E-12 cm3/molecule-sec
      Half-Life =     0.833 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1607
      Log Koc:  3.206 

 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 = 1.988 (BCF = 97.21)
       log Kow used: 4.01 (expkow database)

 Volatilization from Water:
    Henry LC:  8.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+007  hours   (4.662E+005 days)
    Half-Life from Model Lake : 1.221E+008  hours   (5.085E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.00613         20           1000       
   Water     8.55            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.63            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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