ChemSpider 2D Image | 2-[(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzamide | C15H14N2O5S

2-[(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzamide

  • Molecular FormulaC15H14N2O5S
  • Average mass334.347 Da
  • Monoisotopic mass334.062347 Da
  • ChemSpider ID1696411

More details:

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

2-[(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzamid [German] [ACD/IUPAC Name]
2-[(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzamide [ACD/IUPAC Name]
2-[(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzamide [French] [ACD/IUPAC Name]
2-[[(2,3-Dihydro-1,4-benzodioxin-6-yl)sulfonyl]amino]benzamide
333441-47-7 [RN]
Benzamide, 2-[[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]amino]- [ACD/Index Name]
2-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YLSULFONYLAMINO)BENZAMIDE
2-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-benzamide

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

BAS 01932857 [DBID]
EU-0050165 [DBID]
MLS000530581 [DBID]
SMR000135559 [DBID]
ZINC02954032 [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: 556.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.66
ACD/KOC (pH 5.5): 313.92
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 14.08
ACD/KOC (pH 7.4): 204.12
Polar Surface Area: 116 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 226.2±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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-009 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):  2304
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.427e+005 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 :   4.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -12.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1038
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0621
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0886
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 11.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  0.177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.4900 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.588 Min
   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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.624E+011  hours   (1.093E+010 days)
    Half-Life from Model Lake : 2.862E+012  hours   (1.193E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.07e-005       0.685        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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