Found 1 result

Search term: SLNUIRAMTTXSDW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(2-Furylmethyl)-4-methoxybenzenesulfonamide | C12H13NO4S

N-(2-Furylmethyl)-4-methoxybenzenesulfonamide

  • Molecular FormulaC12H13NO4S
  • Average mass267.301 Da
  • Monoisotopic mass267.056519 Da
  • ChemSpider ID681774

More details:

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

Benzenesulfonamide, N-(2-furanylmethyl)-4-methoxy- [ACD/Index Name]
N-(2-Furylmethyl)-4-methoxybenzenesulfonamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-4-méthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4-methoxybenzolsulfonamid [German] [ACD/IUPAC Name]
N-Furan-2-ylmethyl-4-methoxy-benzenesulfonamide
(2-furylmethyl)[(4-methoxyphenyl)sulfonyl]amine
332410-12-5 [RN]
AC1LFL78
HMS1414L07
MFCD01004772
More...

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

BAS 00463527 [DBID]
IFLab1_000953 [DBID]
ZINC00272661 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.5±31.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 67.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.23
    ACD/KOC (pH 5.5): 350.86
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.22
    ACD/KOC (pH 7.4): 350.65
    Polar Surface Area: 77 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 207.5±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.48E-005 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):  374.7
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -6.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7522
   Biowin2 (Non-Linear Model)     :   0.8117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1144
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2592
 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):  0.00197 Pa (1.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.000133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0521 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7497 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3444
      Log Koc:  3.537 

 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 = 0.836 (BCF = 6.852)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+005  hours   (9024 days)
    Half-Life from Model Lake : 2.363E+006  hours   (9.845E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.0334          2.24         1000       
   Water     25.2            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.096           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement