ChemSpider 2D Image | N-Benzyl-N~2~-(4-methoxyphenyl)-N-methyl-N~2~-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamide | C24H25N3O6S

N-Benzyl-N2-(4-methoxyphenyl)-N-methyl-N2-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamide

  • Molecular FormulaC24H25N3O6S
  • Average mass483.537 Da
  • Monoisotopic mass483.146393 Da
  • ChemSpider ID2391644

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

Acetamide, 2-[(4-methoxyphenyl)[(4-methyl-3-nitrophenyl)sulfonyl]amino]-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N2-(4-methoxyphenyl)-N-methyl-N2-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N-Benzyl-N2-(4-methoxyphenyl)-N-methyl-N2-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N-Benzyl-N2-(4-méthoxyphényl)-N-méthyl-N2-[(4-méthyl-3-nitrophényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
333454-40-3 [RN]
AC1MJL61
AGN-PC-0KPR0Y
AKOS000386408
KJFBTQCZHPQKRT-UHFFFAOYSA-N
MCULE-1998393986
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15432563 [DBID]
BAS 02197965 [DBID]
ZINC08396711 [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: 672.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.5±34.3 °C
    Index of Refraction: 1.624
    Molar Refractivity: 128.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 186.93
    ACD/KOC (pH 5.5): 1471.22
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 186.93
    ACD/KOC (pH 7.4): 1471.22
    Polar Surface Area: 121 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 363.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-015  (Modified Grain method)
    Subcooled liquid VP: 6.06E-012 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):  0.1383
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.407E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7371
   Biowin2 (Non-Linear Model)     :   0.7210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7958  (months      )
   Biowin4 (Primary Survey Model) :   3.2606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4575
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2071
 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):  8.08E-010 Pa (6.06E-012 mm Hg)
  Log Koa (Koawin est  ): 17.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+003 
       Octanol/air (Koa) model:  4.34E+004 
   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 =  43.0975 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.978 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    :  1.157E+005
      Log Koc:  5.063 

 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 = 2.392 (BCF = 246.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.879E+011  hours   (3.7E+010 days)
    Half-Life from Model Lake : 9.686E+012  hours   (4.036E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00193         5.96         1000       
   Water     8.53            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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