ChemSpider 2D Image | N-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzenesulfonamide | C15H13F2NO3S

N-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzenesulfonamide

  • Molecular FormulaC15H13F2NO3S
  • Average mass325.330 Da
  • Monoisotopic mass325.058411 Da
  • ChemSpider ID2020518

More details:

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

Benzenesulfonamide, N-[(2,3-dihydro-5-benzofuranyl)methyl]-3,4-difluoro- [ACD/Index Name]
N-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzenesulfonamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1-benzofuran-5-ylméthyl)-3,4-difluorobenzènesulfonamide [French] [ACD/IUPAC Name]

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

Maybridge4_004143 [DBID]
ZINC00131691 [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: 476.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.8±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.71
ACD/KOC (pH 5.5): 1094.87
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.49
ACD/KOC (pH 7.4): 1092.88
Polar Surface Area: 64 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 229.3±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-008  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  31.08
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -5.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3747
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6577  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1421
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 8.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  5.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.00418 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.0321 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.952499 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.511 Hrs
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4749
      Log Koc:  3.677 

 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 = 1.507 (BCF = 32.12)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+004  hours   (518.3 days)
    Half-Life from Model Lake : 1.359E+005  hours   (5661 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0104          0.717        1000       
   Water     11.2            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  0.229           3.89e+004    0          
     Persistence Time: 3.3e+003 hr

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