ChemSpider 2D Image | 2-Oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromene-6-sulfonamide | C14H15NO5S

2-Oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromene-6-sulfonamide

  • Molecular FormulaC14H15NO5S
  • Average mass309.338 Da
  • Monoisotopic mass309.067108 Da
  • ChemSpider ID2263460

More details:

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

2H-1-Benzopyran-6-sulfonamide, 2-oxo-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-Oxo-2H-chromene-6-sulfonic acid (tetrahydro-furan-2-ylmethyl)-amide
2-Oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromen-6-sulfonamid [German] [ACD/IUPAC Name]
2-Oxo-N-(tetrahydro-2-furanylmethyl)-2H-chromene-6-sulfonamide [ACD/IUPAC Name]
2-Oxo-N-(tétrahydro-2-furanylméthyl)-2H-chromène-6-sulfonamide [French] [ACD/IUPAC Name]
2-oxo-N-(tetrahydrofuran-2-ylmethyl)-2H-chromene-6-sulfonamide
2-oxo-N-(oxolan-2-ylmethyl)chromene-6-sulfonamide
6-{[(oxolan-2-ylmethyl)amino]sulfonyl}chromen-2-one
MFCD06635225

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

BAS 11403913 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 537.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.6±32.9 °C
    Index of Refraction: 1.592
    Molar Refractivity: 75.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.78
    ACD/KOC (pH 5.5): 151.17
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 7.68
    ACD/KOC (pH 7.4): 149.25
    Polar Surface Area: 90 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 223.5±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.34E-008 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):  1926
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1290.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.832E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4271
   Biowin2 (Non-Linear Model)     :   0.3244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0227
 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):  1.25E-005 Pa (9.34E-008 mm Hg)
  Log Koa (Koawin est  ): 11.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7893 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.5
      Log Koc:  2.366 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.658E+008  hours   (2.357E+007 days)
    Half-Life from Model Lake : 6.172E+009  hours   (2.572E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000324        4.18         1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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