ChemSpider 2D Image | N-(2-Furylmethyl)-2,5-dimethoxy-4-methylbenzenesulfonamide | C14H17NO5S

N-(2-Furylmethyl)-2,5-dimethoxy-4-methylbenzenesulfonamide

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID4960643

More details:






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

Benzenesulfonamide, N-(2-furanylmethyl)-2,5-dimethoxy-4-methyl- [ACD/Index Name]
N-(2-Furylmethyl)-2,5-dimethoxy-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2,5-diméthoxy-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2,5-dimethoxy-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-Furan-2-ylmethyl-2,5-dimethoxy-4-methyl-benzenesulfonamide
[(2,5-dimethoxy-4-methylphenyl)sulfonyl](2-furylmethyl)amine
873579-22-7 [RN]
AC1O5I3L
AGN-PC-0LTQB9
AKOS000597266
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12284341 [DBID]
ZINC04488133 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 481.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 245.1±31.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 78.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.95
    ACD/KOC (pH 5.5): 793.81
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.84
    ACD/KOC (pH 7.4): 792.70
    Polar Surface Area: 86 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 247.8±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) =  2.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  175.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
        Subcooled liquid VP: 2.05E-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):  60.63
           log Kow used: 2.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  36.36 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.88E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.770E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.62  (KowWin est)
      Log Kaw used:  -7.929  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.549
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9178
       Biowin2 (Non-Linear Model)     :   0.9749
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3200  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4842  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2040
       Biowin6 (MITI Non-Linear Model):   0.0476
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1767
     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):  0.000273 Pa (2.05E-006 mm Hg)
      Log Koa (Koawin est  ): 10.549
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.011 
           Octanol/air (Koa) model:  0.00869 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.284 
           Mackay model           :  0.468 
           Octanol/air (Koa) model:  0.41 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 121.4997 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.056 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4138
          Log Koc:  3.617 
    
     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 = 1.320 (BCF = 20.87)
           log Kow used: 2.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.587E+006  hours   (1.495E+005 days)
        Half-Life from Model Lake : 3.913E+007  hours   (1.631E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.49  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.38  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       0.00341         2.11         1000       
       Water     15.2            900          1000       
       Soil      84.6            1.8e+003     1000       
       Sediment  0.156           8.1e+003     0          
         Persistence Time: 1.65e+003 hr
    
    
    
    
                        

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