ChemSpider 2D Image | 4-Butoxy-N-(2-furylmethyl)benzenesulfonamide | C15H19NO4S

4-Butoxy-N-(2-furylmethyl)benzenesulfonamide

  • Molecular FormulaC15H19NO4S
  • Average mass309.381 Da
  • Monoisotopic mass309.103485 Da
  • ChemSpider ID1680898

More details:

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

4-Butoxy-N-(2-furylmethyl)benzenesulfonamide [ACD/IUPAC Name]
4-Butoxy-N-(2-furylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Butoxy-N-(2-furylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-Butoxy-N-furan-2-ylmethyl-benzenesulfonamide
Benzenesulfonamide, 4-butoxy-N-(2-furanylmethyl)- [ACD/Index Name]
[(4-butoxyphenyl)sulfonyl](2-furylmethyl)amine
313267-37-7 [RN]
4-butoxy-N-(furan-2-ylmethyl)benzenesulfonamide
AC1M3X1J
AGN-PC-0KDXOF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1542/0067113 [DBID]
BAS 00463591 [DBID]
BIM-0020877.P001 [DBID]
CBMicro_021059 [DBID]
EU-0051580 [DBID]
ZINC02896081 [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: 454.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.5±31.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.43
    ACD/KOC (pH 5.5): 1289.16
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 155.34
    ACD/KOC (pH 7.4): 1288.42
    Polar Surface Area: 77 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 257.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-008  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  11.82
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8406
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1374
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0194
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 9.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.00172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.2648 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.161E+004
      Log Koc:  4.335 

 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 = 1.970 (BCF = 93.39)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.998E+004  hours   (4166 days)
    Half-Life from Model Lake : 1.091E+006  hours   (4.545E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.112           2.03         1000       
   Water     20.9            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.871           3.24e+003    0          
     Persistence Time: 569 hr

    Click to predict properties on the Chemicalize site


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