ChemSpider 2D Image | N~2~-[(2,5-Dichlorophenyl)sulfonyl]-N~2~-methyl-N-(2-pyridinylmethyl)glycinamide | C15H15Cl2N3O3S

N2-[(2,5-Dichlorophenyl)sulfonyl]-N2-methyl-N-(2-pyridinylmethyl)glycinamide

  • Molecular FormulaC15H15Cl2N3O3S
  • Average mass388.269 Da
  • Monoisotopic mass387.021118 Da
  • ChemSpider ID922523

More details:

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

Acetamide, 2-[[(2,5-dichlorophenyl)sulfonyl]methylamino]-N-(2-pyridinylmethyl)- [ACD/Index Name]
N2-[(2,5-Dichlorophenyl)sulfonyl]-N2-methyl-N-(2-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N2-[(2,5-Dichlorophényl)sulfonyl]-N2-méthyl-N-(2-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
N2-[(2,5-Dichlorphenyl)sulfonyl]-N2-methyl-N-(2-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
2-[(2,5-Dichloro-benzenesulfonyl)-methyl-amino]-N-pyridin-2-ylmethyl-acetamide
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-(pyridin-2-ylmethyl)acetamide
675861-24-2 [RN]
N2-[(2,5-dichlorophenyl)sulfonyl]-N2-methyl-N-(pyridin-2-ylmethyl)glycinamide

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

BAS 05985659 [DBID]
ZINC00796938 [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: 1.608
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.88
    ACD/KOC (pH 5.5): 446.35
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.33
    ACD/KOC (pH 7.4): 464.34
    Polar Surface Area: 88 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 271.7±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-009 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):  5312
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3460.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.646E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -13.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2534
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6596  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2858
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6242
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 14.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1139 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.086 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    :  3.543E+004
      Log Koc:  4.549 

 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 = 0.322 (BCF = 2.098)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+012  hours   (6.116E+010 days)
    Half-Life from Model Lake : 1.601E+013  hours   (6.672E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.27e-006       14.2         1000       
   Water     41.4            4.32e+003    1000       
   Soil      58.5            8.64e+003    1000       
   Sediment  0.0994          3.89e+004    0          
     Persistence Time: 1.9e+003 hr

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