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Search term: MF = 'C_{11}H_{14}Cl_{2}N_{2}O_{3}S'
ChemSpider 2D Image | 2-(N-ethyl-2,5-dichlorobenzenesulfonamido)-N-methylacetamide | C11H14Cl2N2O3S

2-(N-ethyl-2,5-dichlorobenzenesulfonamido)-N-methylacetamide

  • Molecular FormulaC11H14Cl2N2O3S
  • Average mass325.211 Da
  • Monoisotopic mass324.010223 Da
  • ChemSpider ID2262291

More details:

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

2-(N-ethyl-2,5-dichlorobenzenesulfonamido)-N-methylacetamide
Acetamide, 2-[[(2,5-dichlorophenyl)sulfonyl]ethylamino]-N-methyl- [ACD/Index Name]
N2-[(2,5-Dichlorophenyl)sulfonyl]-N2-ethyl-N-methylglycinamide [ACD/IUPAC Name]
N2-[(2,5-Dichlorophényl)sulfonyl]-N2-éthyl-N-méthylglycinamide [French] [ACD/IUPAC Name]
N2-[(2,5-Dichlorphenyl)sulfonyl]-N2-ethyl-N-methylglycinamid [German] [ACD/IUPAC Name]
2-[(2,5-Dichloro-benzenesulfonyl)-ethyl-amino]-N-methyl-acetamide
N2-[(2,5-dichlorophenyl)sulfonyl]-N2-ethyl-N1-methylglycinamide

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

ZINC04858474 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 76.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.19
ACD/KOC (pH 5.5): 426.91
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.19
ACD/KOC (pH 7.4): 426.91
Polar Surface Area: 75 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 234.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-007 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):  678.3
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1255.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4380
   Biowin2 (Non-Linear Model)     :   0.0498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0131  (months      )
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0079
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9298
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 10.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5114 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1702
      Log Koc:  3.231 

 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 = 0.300 (BCF = 1.996)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+008  hours   (4.457E+006 days)
    Half-Life from Model Lake : 1.167E+009  hours   (4.862E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000894        11.9         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.2            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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