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ChemSpider 2D Image | N~2~-(3,4-Dimethoxyphenyl)-N-(2,4-dimethyl-3-pentanyl)-N~2~-[(4-methylphenyl)sulfonyl]glycinamide | C24H34N2O5S

N2-(3,4-Dimethoxyphenyl)-N-(2,4-dimethyl-3-pentanyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide

  • Molecular FormulaC24H34N2O5S
  • Average mass462.602 Da
  • Monoisotopic mass462.218842 Da
  • ChemSpider ID1414293

More details:

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

Acetamide, 2-[(3,4-dimethoxyphenyl)[(4-methylphenyl)sulfonyl]amino]-N-[2-methyl-1-(1-methylethyl)propyl]- [ACD/Index Name]
N2-(3,4-Dimethoxyphenyl)-N-(2,4-dimethyl-3-pentanyl)-N2-[(4-methylphenyl)sulfonyl]glycinamid [German] [ACD/IUPAC Name]
N2-(3,4-Dimethoxyphenyl)-N-(2,4-dimethyl-3-pentanyl)-N2-[(4-methylphenyl)sulfonyl]glycinamide [ACD/IUPAC Name]
N2-(3,4-Diméthoxyphényl)-N-(2,4-diméthyl-3-pentanyl)-N2-[(4-méthylphényl)sulfonyl]glycinamide [French] [ACD/IUPAC Name]
N2-(3,4-dimethoxyphenyl)-N-(2,4-dimethylpentan-3-yl)-N2-[(4-methylphenyl)sulfonyl]glycinamide
0X0
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,4-dimethylpentan-3-yl)acetamide
2-[(3,4-Dimethoxyphenyl)-(4-Methylphenyl)sulfonyl-Amino]-N-(2,4-Dimethylpentan-3-Yl)ethanamide
2-[(3,4-Dimethoxy-phenyl)-(toluene-4-sulfonyl)-amino]-N-(1-isopropyl-2-methyl-propyl)-acetamide
2-{3,4-dimethoxy[(4-methylphenyl)sulfonyl]anilino}-N-(1-isopropyl-2-methylpropyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-989/40661930 [DBID]
ZINC02164384 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.546
    Molar Refractivity: 126.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 237.59
    ACD/KOC (pH 5.5): 1746.72
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.59
    ACD/KOC (pH 7.4): 1746.72
    Polar Surface Area: 93 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 400.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  0.1554
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.502E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -10.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0559
   Biowin2 (Non-Linear Model)     :   0.9853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9316  (months      )
   Biowin4 (Primary Survey Model) :   3.4714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1482
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3645
 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):  8.35E-009 Pa (6.26E-011 mm Hg)
  Log Koa (Koawin est  ): 15.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  359 
       Octanol/air (Koa) model:  333 
   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 = 150.8246 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 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    :  3.79E+004
      Log Koc:  4.579 

 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 = 2.818 (BCF = 658)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+009  hours   (7.82E+007 days)
    Half-Life from Model Lake : 2.047E+010  hours   (8.531E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0254          1.7          1000       
   Water     9.9             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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