ChemSpider 2D Image | 2,5-Dimethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide | C13H19NO5S

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

  • Molecular FormulaC13H19NO5S
  • Average mass301.359 Da
  • Monoisotopic mass301.098389 Da
  • ChemSpider ID2143465

More details:

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

2,5-Dimethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide [ACD/IUPAC Name]
2,5-Diméthoxy-N-(tétrahydro-2-furanylméthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Dimethoxy-N-(tetrahydro-2-furanylmethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2,5-Dimethoxy-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
Benzenesulfonamide, 2,5-dimethoxy-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
2,5-dimethoxy-N-(tetrahydrofuran-2-ylmethyl)benzenesulfonamide
313403-07-5 [RN]
AYEZBHYQZUUOAL-UHFFFAOYSA-N
MFCD01173277

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

BAS 00804562 [DBID]
BIM-0033430.P001 [DBID]
CBMicro_033494 [DBID]
MLS000108573 [DBID]
SMR000104527 [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: 478.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.3±31.5 °C
    Index of Refraction: 1.526
    Molar Refractivity: 74.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.87
    ACD/KOC (pH 5.5): 192.02
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.86
    ACD/KOC (pH 7.4): 191.84
    Polar Surface Area: 82 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 243.8±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  607
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1014.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.276E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -9.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5205
   Biowin2 (Non-Linear Model)     :   0.4493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3540
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1948
 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):  0.000489 Pa (3.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  0.0404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.764 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7411 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  136.2
      Log Koc:  2.134 

 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 = 0.470 (BCF = 2.953)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+008  hours   (8.59E+006 days)
    Half-Life from Model Lake : 2.249E+009  hours   (9.371E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       7.17e-005       7.18         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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