ChemSpider 2D Image | 2-(2-Bromo-4,6-dichlorophenoxy)-N-(4-sulfamoylphenyl)acetamide | C14H11BrCl2N2O4S

2-(2-Bromo-4,6-dichlorophenoxy)-N-(4-sulfamoylphenyl)acetamide

  • Molecular FormulaC14H11BrCl2N2O4S
  • Average mass454.123 Da
  • Monoisotopic mass451.899994 Da
  • ChemSpider ID12574512

More details:






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

2-(2-Brom-4,6-dichlorphenoxy)-N-(4-sulfamoylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4,6-dichlorophenoxy)-N-(4-sulfamoylphenyl)acetamide [ACD/IUPAC Name]
2-(2-Bromo-4,6-dichlorophénoxy)-N-(4-sulfamoylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[4-(aminosulfonyl)phenyl]-2-(2-bromo-4,6-dichlorophenoxy)- [ACD/Index Name]
N-[4-(aminosulfonyl)phenyl]-2-(2-bromo-4,6-dichlorophenoxy)acetamide

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.55
ACD/KOC (pH 5.5): 1519.44
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.01
ACD/KOC (pH 7.4): 1515.27
Polar Surface Area: 107 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 259.9±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-013  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  0.4558
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.085E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -12.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3982
   Biowin2 (Non-Linear Model)     :   0.0146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9909  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9049
 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):  2.69E-008 Pa (2.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  2.23E+004 
   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 =   7.4531 E-12 cm3/molecule-sec
      Half-Life =     1.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.221 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    :  2679
      Log Koc:  3.428 

 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 = 2.445 (BCF = 278.8)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.851E+011  hours   (1.605E+010 days)
    Half-Life from Model Lake : 4.201E+012  hours   (1.75E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.04e-005       34.4         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr




                    

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