ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)benzenesulfonamide | C15H12F3NO4S

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)benzenesulfonamide

  • Molecular FormulaC15H12F3NO4S
  • Average mass359.320 Da
  • Monoisotopic mass359.043915 Da
  • ChemSpider ID1006147

More details:

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

Benzenesulfonamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(trifluoromethyl)benzenesulfonamide [ACD/IUPAC Name]
2H,3H-benzo[3,4-e]1,4-dioxin-6-yl{[2-(trifluoromethyl)phenyl]sulfonyl}amine

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

EU-0082289 [DBID]
UNM000000687301 [DBID]
ZINC00953505 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 456.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.9±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.44
ACD/KOC (pH 5.5): 1818.16
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 223.23
ACD/KOC (pH 7.4): 1614.21
Polar Surface Area: 73 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 241.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  199.8
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.72 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 :   4.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.407E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -5.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6387
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8748  (months      )
   Biowin4 (Primary Survey Model) :   3.0354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2109
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5207
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 7.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  6.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.000537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.7771 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703
      Log Koc:  2.847 

 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 = 0.594 (BCF = 3.926)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.593E+004  hours   (1081 days)
    Half-Life from Model Lake : 2.831E+005  hours   (1.179E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0458          0.92         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 947 hr

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