ChemSpider 2D Image | N-(2-Furylmethyl)-2,4,6-trimethylbenzenesulfonamide | C14H17NO3S

N-(2-Furylmethyl)-2,4,6-trimethylbenzenesulfonamide

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID1619342

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

Benzenesulfonamide, N-(2-furanylmethyl)-2,4,6-trimethyl- [ACD/Index Name]
N-(2-Furylmethyl)-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
220965-71-9 [RN]
AC1M29OE
AG-205/09327017
AGN-PC-0KCXSL
AKOS001063986
benzenesulfonamide, n-???(2-???furanylmethyl)???-???2,???4,???6-???trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02746592 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 426.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 211.9±31.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 74.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.41
    ACD/KOC (pH 5.5): 1174.15
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.33
    ACD/KOC (pH 7.4): 1173.52
    Polar Surface Area: 68 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 232.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-007  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  14.86
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.078E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -5.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7786
   Biowin2 (Non-Linear Model)     :   0.6842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3573  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2391  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0092
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7637
 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):  0.00106 Pa (7.95E-006 mm Hg)
  Log Koa (Koawin est  ): 8.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  0.000218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0927 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1474 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.142E+004
      Log Koc:  4.331 

 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 = 2.038 (BCF = 109.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9787  hours   (407.8 days)
    Half-Life from Model Lake : 1.069E+005  hours   (4455 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0849          2.19         1000       
   Water     17.3            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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