ChemSpider 2D Image | 2-{4-Chloro-2-methyl-5-[(2-thienylmethyl)sulfamoyl]phenoxy}acetamide | C14H15ClN2O4S2

2-{4-Chloro-2-methyl-5-[(2-thienylmethyl)sulfamoyl]phenoxy}acetamide

  • Molecular FormulaC14H15ClN2O4S2
  • Average mass374.863 Da
  • Monoisotopic mass374.016174 Da
  • ChemSpider ID1080416

More details:

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

2-{4-Chlor-2-methyl-5-[(2-thienylmethyl)sulfamoyl]phenoxy}acetamid [German] [ACD/IUPAC Name]
2-{4-Chloro-2-methyl-5-[(2-thienylmethyl)sulfamoyl]phenoxy}acetamide [ACD/IUPAC Name]
2-{4-Chloro-2-méthyl-5-[(2-thiénylméthyl)sulfamoyl]phénoxy}acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-chloro-2-methyl-5-[[(2-thienylmethyl)amino]sulfonyl]phenoxy]- [ACD/Index Name]
2-(4-chloro-2-methyl-5-{[(2-thienylmethyl)amino]sulfonyl}phenoxy)acetamide
2-(4-CHLORO-2-METHYL-5-{[(THIOPHEN-2-YL)METHYL]SULFAMOYL}PHENOXY)ACETAMIDE
2-{4-CHLORO-2-METHYL-5-[(THIOPHEN-2-YLMETHYL)SULFAMOYL]PHENOXY}ACETAMIDE

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

ZINC01109602 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.6±34.3 °C
Index of Refraction: 1.617
Molar Refractivity: 90.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.54
ACD/KOC (pH 5.5): 492.61
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.29
ACD/KOC (pH 7.4): 489.63
Polar Surface Area: 135 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 259.7±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-012  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  66.39
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.395E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -13.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7834
   Biowin2 (Non-Linear Model)     :   0.7662
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9770  (months      )
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0012
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7863
 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):  1.26E-007 Pa (9.47E-010 mm Hg)
  Log Koa (Koawin est  ): 15.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.8 
       Octanol/air (Koa) model:  384 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4214 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7647
      Log Koc:  3.883 

 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 = 0.940 (BCF = 8.707)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.372E+011  hours   (2.238E+010 days)
    Half-Life from Model Lake : 5.861E+012  hours   (2.442E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       2.13e-005       6.35         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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