ChemSpider 2D Image | N-Isopropyl-4-methoxy-1-naphthalenesulfonamide | C14H17NO3S

N-Isopropyl-4-methoxy-1-naphthalenesulfonamide

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID5644122

More details:






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

1-Naphthalenesulfonamide, 4-methoxy-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-4-méthoxy-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
N-Isopropyl-4-methoxy-1-naphthalenesulfonamide [ACD/IUPAC Name]
N-Isopropyl-4-methoxy-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
N-Isopropyl-4-methoxynaphthalene-1-sulfonamide
4-methoxy-N-propan-2-ylnaphthalene-1-sulfonamide
791844-50-3 [RN]
AC1OJ51T
AGN-PC-0LYJ5X
AKOS002288618
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-263/43028263 [DBID]
ZINC04667085 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 438.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.7±29.3 °C
    Index of Refraction: 1.580
    Molar Refractivity: 77.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 162.94
    ACD/KOC (pH 5.5): 1333.47
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 162.94
    ACD/KOC (pH 7.4): 1333.46
    Polar Surface Area: 64 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 231.5±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) =  3.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  412.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  155.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
        Subcooled liquid VP: 4.06E-006 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):  44.15
           log Kow used: 3.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.44E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.565E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.00  (KowWin est)
      Log Kaw used:  -6.413  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.413
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7465
       Biowin2 (Non-Linear Model)     :   0.7842
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5237  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0762
       Biowin6 (MITI Non-Linear Model):   0.0283
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0370
     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):  0.000541 Pa (4.06E-006 mm Hg)
      Log Koa (Koawin est  ): 9.413
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00554 
           Octanol/air (Koa) model:  0.000635 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.167 
           Mackay model           :  0.307 
           Octanol/air (Koa) model:  0.0484 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.4696 E-12 cm3/molecule-sec
          Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.835 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5211
          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 = 1.611 (BCF = 40.87)
           log Kow used: 3.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.037E+005  hours   (4319 days)
        Half-Life from Model Lake : 1.131E+006  hours   (4.713E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.69  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.57  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       0.0684          7.67         1000       
       Water     14.3            900          1000       
       Soil      85.4            1.8e+003     1000       
       Sediment  0.325           8.1e+003     0          
         Persistence Time: 1.54e+003 hr
    
    
    
    
                        

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