ChemSpider 2D Image | 2-{5-[(3-Bromophenyl)sulfamoyl]-4-chloro-2-methylphenoxy}acetamide | C15H14BrClN2O4S

2-{5-[(3-Bromophenyl)sulfamoyl]-4-chloro-2-methylphenoxy}acetamide

  • Molecular FormulaC15H14BrClN2O4S
  • Average mass433.705 Da
  • Monoisotopic mass431.954620 Da
  • ChemSpider ID1080736

More details:

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

2-{5-[(3-Bromophenyl)sulfamoyl]-4-chloro-2-methylphenoxy}acetamide [ACD/IUPAC Name]
2-{5-[(3-Bromophényl)sulfamoyl]-4-chloro-2-méthylphénoxy}acétamide [French] [ACD/IUPAC Name]
2-{5-[(3-Bromphenyl)sulfamoyl]-4-chlor-2-methylphenoxy}acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[5-[[(3-bromophenyl)amino]sulfonyl]-4-chloro-2-methylphenoxy]- [ACD/Index Name]
2-(5-{[(3-bromophenyl)amino]sulfonyl}-4-chloro-2-methylphenoxy)acetamide

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

ZINC01110075 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 625.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 331.9±34.3 °C
Index of Refraction: 1.645
Molar Refractivity: 95.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.34
ACD/KOC (pH 5.5): 1869.34
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 81.07
ACD/KOC (pH 7.4): 573.30
Polar Surface Area: 107 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 264.3±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
    Subcooled liquid VP: 4.27E-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):  2.939
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.359E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6450
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7110  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0569
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8744
 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):  5.69E-008 Pa (4.27E-010 mm Hg)
  Log Koa (Koawin est  ): 15.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.7 
       Octanol/air (Koa) model:  2.43E+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 =  34.9080 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2755
      Log Koc:  3.440 

 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 = 1.831 (BCF = 67.83)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.524E+011  hours   (1.052E+010 days)
    Half-Life from Model Lake : 2.754E+012  hours   (1.147E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       3.13e-005       7.35         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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