ChemSpider 2D Image | N-(2-Furylmethyl)-2,3,5,6-tetramethylbenzenesulfonamide | C15H19NO3S

N-(2-Furylmethyl)-2,3,5,6-tetramethylbenzenesulfonamide

  • Molecular FormulaC15H19NO3S
  • Average mass293.381 Da
  • Monoisotopic mass293.108551 Da
  • ChemSpider ID786200

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

Benzenesulfonamide, N-(2-furanylmethyl)-2,3,5,6-tetramethyl- [ACD/Index Name]
N-(2-Furylmethyl)-2,3,5,6-tetramethylbenzenesulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2,3,5,6-tétraméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2,3,5,6-tetramethylbenzolsulfonamid [German] [ACD/IUPAC Name]
(2-furylmethyl)[(2,3,5,6-tetramethylphenyl)sulfonyl]amine
496013-65-1 [RN]
AC1LI6K5
AGN-PC-0JXSE5
AP-263/41417748
CHEMBL1502400
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000066846 [DBID]
SMR000072046 [DBID]
ZINC00476648 [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: 461.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.7±31.5 °C
    Index of Refraction: 1.553
    Molar Refractivity: 79.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 453.70
    ACD/KOC (pH 5.5): 2775.37
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 453.43
    ACD/KOC (pH 7.4): 2773.72
    Polar Surface Area: 68 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 248.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  4.205
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8266
   Biowin2 (Non-Linear Model)     :   0.7597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0177
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0401
 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):  0.000553 Pa (4.15E-006 mm Hg)
  Log Koa (Koawin est  ): 9.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00542 
       Octanol/air (Koa) model:  0.000681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.0516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1359 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.615E+004
      Log Koc:  4.558 

 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 = 2.459 (BCF = 287.9)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9036  hours   (376.5 days)
    Half-Life from Model Lake : 9.872E+004  hours   (4113 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0838          2.25         1000       
   Water     16.1            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  4.81            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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