ChemSpider 2D Image | N~2~-(2,4-Dimethoxyphenyl)-N-(3,5-dimethylphenyl)-N~2~-[(2-nitrophenyl)sulfonyl]glycinamide | C24H25N3O7S

N2-(2,4-Dimethoxyphenyl)-N-(3,5-dimethylphenyl)-N2-[(2-nitrophenyl)sulfonyl]glycinamide

  • Molecular FormulaC24H25N3O7S
  • Average mass499.536 Da
  • Monoisotopic mass499.141327 Da
  • ChemSpider ID862683

More details:

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

Acetamide, 2-[(2,4-dimethoxyphenyl)[(2-nitrophenyl)sulfonyl]amino]-N-(3,5-dimethylphenyl)- [ACD/Index Name]
N2-(2,4-Dimethoxyphenyl)-N-(3,5-dimethylphenyl)-N2-[(2-nitrophenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N2-(2,4-Dimethoxyphenyl)-N-(3,5-dimethylphenyl)-N2-[(2-nitrophenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(2,4-Diméthoxyphényl)-N-(3,5-diméthylphényl)-N2-[(2-nitrophényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-(3,5-dimethylphenyl)acetamide
357389-64-1 [RN]
KGFJJVJZCUVLTQ-UHFFFAOYSA-N
N-(3,5-dimethylphenyl)-2-[({2-nitrophenyl}sulfonyl)-2,4-dimethoxyanilino]acetamide

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

AG-690/12408552 [DBID]
BAS 00884820 [DBID]
ZINC00651494 [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: 1.626
    Molar Refractivity: 129.9±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.08
    ACD/KOC (pH 5.5): 1227.13
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.08
    ACD/KOC (pH 7.4): 1227.14
    Polar Surface Area: 139 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 367.0±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-016  (Modified Grain method)
    Subcooled liquid VP: 2.43E-013 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):  0.04048
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.069E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -14.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7880
   Biowin2 (Non-Linear Model)     :   0.8518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6055  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2292
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4208
 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):  3.24E-011 Pa (2.43E-013 mm Hg)
  Log Koa (Koawin est  ): 18.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+004 
       Octanol/air (Koa) model:  1.48E+006 
   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 = 208.4458 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  7.912E+004
      Log Koc:  4.898 

 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 = 2.781 (BCF = 603.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.765E+012  hours   (4.069E+011 days)
    Half-Life from Model Lake : 1.065E+014  hours   (4.439E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00154         1.23         1000       
   Water     3.83            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  6.12            3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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