ChemSpider 2D Image | N~2~-[(2,5-Dichlorophenyl)sulfonyl]-N~2~-ethyl-N-(4-pyridinylmethyl)glycinamide | C16H17Cl2N3O3S

N2-[(2,5-Dichlorophenyl)sulfonyl]-N2-ethyl-N-(4-pyridinylmethyl)glycinamide

  • Molecular FormulaC16H17Cl2N3O3S
  • Average mass402.296 Da
  • Monoisotopic mass401.036774 Da
  • ChemSpider ID4993828

More details:

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

Acetamide, 2-[[(2,5-dichlorophenyl)sulfonyl]ethylamino]-N-(4-pyridinylmethyl)- [ACD/Index Name]
N2-[(2,5-Dichlorophenyl)sulfonyl]-N2-ethyl-N-(4-pyridinylmethyl)glycinamide [ACD/IUPAC Name]
N2-[(2,5-Dichlorophényl)sulfonyl]-N2-éthyl-N-(4-pyridinylméthyl)glycinamide [French] [ACD/IUPAC Name]
N2-[(2,5-Dichlorphenyl)sulfonyl]-N2-ethyl-N-(4-pyridinylmethyl)glycinamid [German] [ACD/IUPAC Name]
2-[(2,5-Dichloro-benzenesulfonyl)-ethyl-amino]-N-pyridin-4-ylmethyl-acetamide
2-[(2,5-dichlorophenyl)sulfonyl-ethylamino]-N-(pyridin-4-ylmethyl)acetamide
878733-06-3 [RN]
N2-[(2,5-dichlorophenyl)sulfonyl]-N2-ethyl-N-(pyridin-4-ylmethyl)glycinamide

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

ASN 12834294 [DBID]
ZINC04937013 [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: 1.599
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 61.33
    ACD/KOC (pH 5.5): 600.38
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.30
    ACD/KOC (pH 7.4): 844.83
    Polar Surface Area: 88 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 288.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-012  (Modified Grain method)
    Subcooled liquid VP: 7.49E-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):  1656
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1041.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2468
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6286  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2781
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5982
 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):  9.99E-008 Pa (7.49E-010 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7025 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.994 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    :  6.846E+004
      Log Koc:  4.835 

 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 = 0.700 (BCF = 5.011)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+012  hours   (4.705E+010 days)
    Half-Life from Model Lake : 1.232E+013  hours   (5.133E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.05e-005       9.99         1000       
   Water     28.4            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.58e+003 hr

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