ChemSpider 2D Image | benzenesulfonamide, 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-1H-pyrrol-1-yl]- | C17H16N2O6S

benzenesulfonamide, 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-1H-pyrrol-1-yl]-

  • Molecular FormulaC17H16N2O6S
  • Average mass376.384 Da
  • Monoisotopic mass376.072906 Da
  • ChemSpider ID973688

More details:

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

benzenesulfonamide, 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-1H-pyrrol-1-yl]-
4-[2-(2,2-Dimethyl-4,6-dioxo-[1,3]dioxan-5-ylidenemethyl)-pyrrol-1-yl]-benzenesulfonamide
4-{2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-1H-pyrrol-1-yl}benzenesulfonamide
4-{2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]pyrrolyl}benzenesulfonamide

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

A2770/0117374 [DBID]
BAS 03007192 [DBID]
TimTec1_005719 [DBID]
ZINC00891943 [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: 697.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.8±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.25
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 65.94
Polar Surface Area: 126 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 259.7±7.0 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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-013  (Modified Grain method)
    Subcooled liquid VP: 6.95E-011 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):  0.04294
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -16.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7328
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4120
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0551
 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):  9.27E-009 Pa (6.95E-011 mm Hg)
  Log Koa (Koawin est  ): 21.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  324 
       Octanol/air (Koa) model:  2.44E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1212 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3322
      Log Koc:  3.521 

 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 = 3.807 (BCF = 6412)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.528E+014  hours   (2.72E+013 days)
    Half-Life from Model Lake : 7.122E+015  hours   (2.967E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       1.69e-007       1.91         1000       
   Water     3.8             900          1000       
   Soil      51.4            1.8e+003     1000       
   Sediment  44.8            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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