ChemSpider 2D Image | N-(2,4-Dimethyl-3-pentanyl)-4-methoxybenzenesulfonamide | C14H23NO3S

N-(2,4-Dimethyl-3-pentanyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC14H23NO3S
  • Average mass285.402 Da
  • Monoisotopic mass285.139862 Da
  • ChemSpider ID741273

More details:






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

Benzenesulfonamide, 4-methoxy-N-[2-methyl-1-(1-methylethyl)propyl]- [ACD/Index Name]
N-(2,4-Dimethyl-3-pentanyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-3-pentanyl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethyl-3-pentanyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
428487-24-5 [RN]
AB00108689-01
AC1LI3NH
AGN-PC-0JWYYK
AKOS000383679
BCUPGVWFVABOFY-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/42097723 [DBID]
ZINC00382691 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 388.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.6±28.4 °C
    Index of Refraction: 1.502
    Molar Refractivity: 77.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.78
    ACD/KOC (pH 5.5): 1361.68
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.77
    ACD/KOC (pH 7.4): 1361.63
    Polar Surface Area: 64 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 264.2±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) =  3.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  374.29  (Adapted Stein & Brown method)
        Melting Pt (deg C):  126.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.34E-006  (Modified Grain method)
        Subcooled liquid VP: 3.47E-005 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):  11.55
           log Kow used: 3.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16.701 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.00E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.086E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.64  (KowWin est)
      Log Kaw used:  -4.911  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.551
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7436
       Biowin2 (Non-Linear Model)     :   0.7693
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5103  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5131  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0588
       Biowin6 (MITI Non-Linear Model):   0.0161
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2630
     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):  0.00463 Pa (3.47E-005 mm Hg)
      Log Koa (Koawin est  ): 8.551
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000648 
           Octanol/air (Koa) model:  8.73E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0229 
           Mackay model           :  0.0493 
           Octanol/air (Koa) model:  0.00694 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  38.1643 E-12 cm3/molecule-sec
          Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.363 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4187
          Log Koc:  3.622 
    
     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 = 2.105 (BCF = 127.4)
           log Kow used: 3.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  3E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3299  hours   (137.4 days)
        Half-Life from Model Lake : 3.613E+004  hours   (1505 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.64  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.41  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.243           6.73         1000       
       Water     17.1            900          1000       
       Soil      80.9            1.8e+003     1000       
       Sediment  1.72            8.1e+003     0          
         Persistence Time: 1.12e+003 hr
    
    
    
    
                        

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