ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-methyl-N-(2-naphthylsulfonyl)propanamide | C21H21NO4S

N-(4-Methoxyphenyl)-2-methyl-N-(2-naphthylsulfonyl)propanamide

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID860469

More details:






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

N-(4-Methoxyphenyl)-2-methyl-N-(2-naphthylsulfonyl)propanamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-methyl-N-(2-naphthylsulfonyl)propanamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-méthyl-N-(2-naphtylsulfonyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(4-methoxyphenyl)-2-methyl-N-(2-naphthalenylsulfonyl)- [ACD/Index Name]
692763-53-4 [RN]
AC1LKM0D
AGN-PC-0JZ3B6
CHEMBL1407092
HMS2836O04
IREBCVDZEQGLCK-UHFFFAOYSA-N
More...

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

AP-906/42850673 [DBID]
ZINC00646791 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.1±30.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 106.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 297.42
    ACD/KOC (pH 5.5): 2051.36
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 297.42
    ACD/KOC (pH 7.4): 2051.36
    Polar Surface Area: 72 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 302.2±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) =  4.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  542.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
        Subcooled liquid VP: 2.26E-009 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):  1.218
           log Kow used: 4.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.046098 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.17E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.468E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.10  (KowWin est)
      Log Kaw used:  -8.533  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.633
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6969
       Biowin2 (Non-Linear Model)     :   0.4531
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2936  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1925
       Biowin6 (MITI Non-Linear Model):   0.0026
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4402
     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):  3.01E-007 Pa (2.26E-009 mm Hg)
      Log Koa (Koawin est  ): 12.633
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.96 
           Octanol/air (Koa) model:  1.05 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.988 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.2126 E-12 cm3/molecule-sec
          Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.681 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.088E+004
          Log Koc:  4.320 
    
     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 = 2.458 (BCF = 287)
           log Kow used: 4.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.599E+007  hours   (6.663E+005 days)
        Half-Life from Model Lake : 1.744E+008  hours   (7.268E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              34.83  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.47  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       0.143           13.4         1000       
       Water     12.6            900          1000       
       Soil      83.5            1.8e+003     1000       
       Sediment  3.75            8.1e+003     0          
         Persistence Time: 1.57e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement