ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-N~2~-(4-nitrophenyl)-N~2~-(phenylsulfonyl)glycinamide | C24H25N3O7S

N-[2-(3,4-Dimethoxyphenyl)ethyl]-N2-(4-nitrophenyl)-N2-(phenylsulfonyl)glycinamide

  • Molecular FormulaC24H25N3O7S
  • Average mass499.536 Da
  • Monoisotopic mass499.141327 Da
  • ChemSpider ID2171263

More details:

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

Acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)(phenylsulfonyl)amino]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-N2-(4-nitrophenyl)-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-N2-(4-nitrophenyl)-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-N2-(4-nitrophényl)-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
412939-01-6 [RN]
AC1MFNWR
AGN-PC-0KMI64
AKOS000616849
Ambcb6409786
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11203135 [DBID]
BAS 00491187 [DBID]
ZINC08398238 [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: 1.613
    Molar Refractivity: 129.9±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.40
    ACD/KOC (pH 5.5): 1111.86
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.40
    ACD/KOC (pH 7.4): 1111.86
    Polar Surface Area: 139 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 373.1±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) =  3.31

 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):  0.4357
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -14.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8614
   Biowin2 (Non-Linear Model)     :   0.9512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3019
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7458
 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  ): 18.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+004 
       Octanol/air (Koa) model:  2.61E+005 
   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 =  67.7226 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 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    :  7.552E+004
      Log Koc:  4.878 

 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 = 1.850 (BCF = 70.87)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+013  hours   (1.16E+012 days)
    Half-Life from Model Lake : 3.037E+014  hours   (1.266E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00073         3.79         1000       
   Water     5.4             4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.347           3.89e+004    0          
     Persistence Time: 7.15e+003 hr

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