ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-N~2~-(4-methoxyphenyl)-N~2~-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamide | C24H25N3O6S

N-(2,6-Dimethylphenyl)-N2-(4-methoxyphenyl)-N2-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamide

  • Molecular FormulaC24H25N3O6S
  • Average mass483.537 Da
  • Monoisotopic mass483.146393 Da
  • ChemSpider ID2164240

More details:

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

Acetamide, N-(2,6-dimethylphenyl)-2-[(4-methoxyphenyl)[(4-methyl-3-nitrophenyl)sulfonyl]amino]- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-N2-(4-methoxyphenyl)-N2-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-N2-(4-methoxyphenyl)-N2-[(4-methyl-3-nitrophenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-N2-(4-méthoxyphényl)-N2-[(4-méthyl-3-nitrophényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
335414-21-6 [RN]
AC1MF7JV
AGN-PC-0KMG1A
AKOS000386460
MCULE-6771966102
MolPort-001-976-765
More...

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

AG-690/15432593 [DBID]
BAS 02206595 [DBID]
ZINC08396719 [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: 1.632
    Molar Refractivity: 128.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 537.68
    ACD/KOC (pH 5.5): 3133.97
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 537.77
    ACD/KOC (pH 7.4): 3134.46
    Polar Surface Area: 130 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 359.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-016  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.1867
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00056324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.591E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -12.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.5756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6241  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3357
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8910
 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):  6.8E-011 Pa (5.1E-013 mm Hg)
  Log Koa (Koawin est  ): 16.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+004 
       Octanol/air (Koa) model:  1.74E+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 =  37.7961 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.396 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    :  1.838E+005
      Log Koc:  5.264 

 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 = 2.275 (BCF = 188.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.15E+011  hours   (2.146E+010 days)
    Half-Life from Model Lake : 5.618E+012  hours   (2.341E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0122          6.79         1000       
   Water     4.67            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.38            3.89e+004    0          
     Persistence Time: 6.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement