ChemSpider 2D Image | Bromochlorosalicylanilide | C13H9BrClNO2

Bromochlorosalicylanilide

  • Molecular FormulaC13H9BrClNO2
  • Average mass326.573 Da
  • Monoisotopic mass324.950500 Da
  • ChemSpider ID69679

More details:

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

5-Bromosalicyl-4-chloroanilide
222-957-5 [EINECS]
3679-64-9 [RN]
5-Brom-N-(4-chlorphenyl)-2-hydroxybenzamid [German] [ACD/IUPAC Name]
5-Bromo-4'-chlorosalicylanilide
5-Bromo-N-(4-chlorophenyl)-2-hydroxybenzamide [ACD/IUPAC Name]
5-Bromo-N-(4-chlorophényl)-2-hydroxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-bromo-N-(4-chlorophenyl)-2-hydroxy- [ACD/Index Name]
Bromochlorosalicylanilide [Wiki]
Bromosalicylchloranilide
More...

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

6GK715PWMQ [DBID]
AIDS110415 [DBID]
AIDS-110415 [DBID]
NSC 526297 [DBID]
NSC526297 [DBID]
UNII:6GK715PWMQ [DBID]
UNII-6GK715PWMQ [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: 372.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 179.3±27.9 °C
Index of Refraction: 1.700
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2854.67
ACD/KOC (pH 5.5): 10315.83
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1430.23
ACD/KOC (pH 7.4): 5168.38
Polar Surface Area: 49 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 194.9±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) =  4.83
    Log Kow (Exper. database match) =  5.02
       Exper. Ref:  Terada,H et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-010  (Modified Grain method)
    MP  (exp database):  238-243 deg C
    Subcooled liquid VP: 3.7E-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):  1.68
       log Kow used: 5.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (exp database)
  Log Kaw used:  -8.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6253
   Biowin2 (Non-Linear Model)     :   0.1516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   3.3028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1619
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7214
 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):  4.93E-006 Pa (3.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4729 E-12 cm3/molecule-sec
      Half-Life =     0.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 2.765 (BCF = 582.6)
       log Kow used: 5.02 (expkow database)

 Volatilization from Water:
    Henry LC:  4.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.242E+007  hours   (9.34E+005 days)
    Half-Life from Model Lake : 2.445E+008  hours   (1.019E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0167          20.6         1000       
   Water     6.21            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  19.8            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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