ChemSpider 2D Image | N~2~-(2,5-Dimethoxyphenyl)-N-(4-isopropylphenyl)-N~2~-(methylsulfonyl)glycinamide | C20H26N2O5S

N2-(2,5-Dimethoxyphenyl)-N-(4-isopropylphenyl)-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC20H26N2O5S
  • Average mass406.496 Da
  • Monoisotopic mass406.156250 Da
  • ChemSpider ID868077

More details:

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

Acetamide, 2-[(2,5-dimethoxyphenyl)(methylsulfonyl)amino]-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
N2-(2,5-Dimethoxyphenyl)-N-(4-isopropylphenyl)-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N2-(2,5-Dimethoxyphenyl)-N-(4-isopropylphenyl)-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(2,5-Diméthoxyphényl)-N-(4-isopropylphényl)-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N2-(2,5-dimethoxyphenyl)-N2-(methylsulfonyl)-N-[4-(propan-2-yl)phenyl]glycinamide
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
2-[(2,5-Dimethoxy-phenyl)-methanesulfonyl-amino]-N-(4-isopropyl-phenyl)-acetamide
2-[2,5-dimethoxy(methylsulfonyl)anilino]-N-(4-isopropylphenyl)acetamide
491855-58-4 [RN]
AC1LJPJP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15441251 [DBID]
BAS 02210135 [DBID]
BIM-0004629.P001 [DBID]
CBMicro_004650 [DBID]
ZINC00662144 [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: 1.584
    Molar Refractivity: 108.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 115.31
    ACD/KOC (pH 5.5): 1041.09
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.31
    ACD/KOC (pH 7.4): 1041.11
    Polar Surface Area: 93 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 324.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-012  (Modified Grain method)
    Subcooled liquid VP: 4.36E-010 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):  2.259
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.191E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0827
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0556  (months      )
   Biowin4 (Primary Survey Model) :   3.5524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1191
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4970
 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):  5.81E-008 Pa (4.36E-010 mm Hg)
  Log Koa (Koawin est  ): 14.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.6 
       Octanol/air (Koa) model:  92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.9023 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 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    :  5213
      Log Koc:  3.717 

 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 = 2.088 (BCF = 122.4)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.34E+009  hours   (1.808E+008 days)
    Half-Life from Model Lake : 4.734E+010  hours   (1.973E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00399         1.77         1000       
   Water     9.4             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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