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Search term: MF = 'C_{11}H_{14}Cl_{2}N_{2}O_{3}S'
ChemSpider 2D Image | N~2~-(3,4-Dichlorophenyl)-N-ethyl-N~2~-(methylsulfonyl)glycinamide | C11H14Cl2N2O3S

N2-(3,4-Dichlorophenyl)-N-ethyl-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC11H14Cl2N2O3S
  • Average mass325.211 Da
  • Monoisotopic mass324.010223 Da
  • ChemSpider ID1694513

More details:

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

Acetamide, 2-[(3,4-dichlorophenyl)(methylsulfonyl)amino]-N-ethyl- [ACD/Index Name]
N2-(3,4-Dichlorophenyl)-N-ethyl-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(3,4-Dichlorophényl)-N-éthyl-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N2-(3,4-Dichlorphenyl)-N-ethyl-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
2-[(3,4-Dichloro-phenyl)-methanesulfonyl-amino]-N-ethyl-acetamide
N2-(3,4-dichlorophenyl)-N1-ethyl-N2-(methylsulfonyl)glycinamide

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

ZINC02946286 [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: 1.582
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: 1.86
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.94
ACD/KOC (pH 5.5): 347.97
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.94
ACD/KOC (pH 7.4): 347.97
Polar Surface Area: 75 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 227.8±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) =  1.99

 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):  175.3
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4454.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.028E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.314
      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  ): 10.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.00506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6224 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.541 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    :  347.2
      Log Koc:  2.541 

 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 = 0.830 (BCF = 6.759)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.102E+006  hours   (3.793E+005 days)
    Half-Life from Model Lake : 9.929E+007  hours   (4.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00755         13.1         1000       
   Water     23.5            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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