ChemSpider 2D Image | N~2~-(2,5-Dimethoxyphenyl)-N~2~-[(4-methylphenyl)sulfonyl]-N-3-pyridinylglycinamide | C22H23N3O5S

N2-(2,5-Dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-3-pyridinylglycinamide

  • Molecular FormulaC22H23N3O5S
  • Average mass441.500 Da
  • Monoisotopic mass441.135834 Da
  • ChemSpider ID971446

More details:

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

Acetamide, 2-[(2,5-dimethoxyphenyl)[(4-methylphenyl)sulfonyl]amino]-N-3-pyridinyl- [ACD/Index Name]
N2-(2,5-Dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-3-pyridinylglycinamid [German] [ACD/IUPAC Name]
N2-(2,5-Dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-3-pyridinylglycinamide [ACD/IUPAC Name]
N2-(2,5-Diméthoxyphényl)-N2-[(4-méthylphényl)sulfonyl]-N-3-pyridinylglycinamide [French] [ACD/IUPAC Name]
N2-(2,5-dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N-pyridin-3-ylglycinamide
2-[(2,5-Dimethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-pyridin-3-yl-acetamide
N2-(2,5-dimethoxyphenyl)-N2-[(4-methylphenyl)sulfonyl]-N1-3-pyridinylglycinamide

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

BAS 02910302 [DBID]
MLS000123895 [DBID]
SMR000124368 [DBID]
ZINC00887003 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 42.90
ACD/KOC (pH 5.5): 497.38
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.78
ACD/KOC (pH 7.4): 553.91
Polar Surface Area: 106 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 332.1±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-011 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):  1.636
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.782E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -14.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9114
   Biowin2 (Non-Linear Model)     :   0.9462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7640  (months      )
   Biowin4 (Primary Survey Model) :   3.4832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0644
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2894
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  5.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.2056 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.15E+004
      Log Koc:  4.618 

 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 = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+013  hours   (1.272E+012 days)
    Half-Life from Model Lake :  3.33E+014  hours   (1.388E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       3.13e-005       1.97         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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