ChemSpider 2D Image | 2,5-Diethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide | C15H23NO5S

2,5-Diethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide

  • Molecular FormulaC15H23NO5S
  • Average mass329.412 Da
  • Monoisotopic mass329.129700 Da
  • ChemSpider ID4974287

More details:






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

2,5-Diethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Diéthoxy-N-(tétrahydro-2-furanylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Diethoxy-N-(tetrahydro-2-furanylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-diethoxy-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2,5-diethoxy-N-((tetrahydrofuran-2-yl)methyl)benzenesulfonamide
2,5-diethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
898647-60-4 [RN]
AC1O6CK0
ADFJHTBIZOPEHH-UHFFFAOYSA-N
AGN-PC-05XWA0
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 497.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.4±31.5 °C
    Index of Refraction: 1.519
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.12
    ACD/KOC (pH 5.5): 435.41
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.09
    ACD/KOC (pH 7.4): 435.05
    Polar Surface Area: 82 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 276.8±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) =  2.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  437.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  177.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.55E-008  (Modified Grain method)
        Subcooled liquid VP: 9.87E-007 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):  60.09
           log Kow used: 2.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  93.494 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.69E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.839E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.50  (KowWin est)
      Log Kaw used:  -9.449  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.949
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5072
       Biowin2 (Non-Linear Model)     :   0.3539
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3463  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3694
       Biowin6 (MITI Non-Linear Model):   0.1017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2468
     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):  0.000132 Pa (9.87E-007 mm Hg)
      Log Koa (Koawin est  ): 11.949
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0228 
           Octanol/air (Koa) model:  0.218 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.452 
           Mackay model           :  0.646 
           Octanol/air (Koa) model:  0.946 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  46.4287 E-12 cm3/molecule-sec
          Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.764 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.549 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  463.2
          Log Koc:  2.666 
    
     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 = 1.227 (BCF = 16.85)
           log Kow used: 2.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.223E+008  hours   (5.095E+006 days)
        Half-Life from Model Lake : 1.334E+009  hours   (5.558E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.10  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.99  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       0.00015         5.53         1000       
       Water     16              900          1000       
       Soil      83.8            1.8e+003     1000       
       Sediment  0.131           8.1e+003     0          
         Persistence Time: 1.65e+003 hr
    
    
    
    
                        

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