ChemSpider 2D Image | N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide | C20H20N4O6S2

N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

  • Molecular FormulaC20H20N4O6S2
  • Average mass476.526 Da
  • Monoisotopic mass476.082428 Da
  • ChemSpider ID3761582

More details:

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

1,4-Benzodioxin-6-sulfonamide, N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-2,3-dihydro- [ACD/Index Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-2,3-dihydro-1,4-benzodioxin-6-sulfonamid [German] [ACD/IUPAC Name]
N-{4-[(4,6-Dimethyl-2-pyrimidinyl)sulfamoyl]phenyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide [ACD/IUPAC Name]
N-{4-[(4,6-Diméthyl-2-pyrimidinyl)sulfamoyl]phényl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 700.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.7±35.7 °C
Index of Refraction: 1.661
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 75.05
ACD/KOC (pH 5.5): 719.48
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 33.76
Polar Surface Area: 153 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 315.6±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-015  (Modified Grain method)
    Subcooled liquid VP: 3.3E-012 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):  231.3
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1329.7 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 :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0647
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9791  (months      )
   Biowin4 (Primary Survey Model) :   3.0037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5205
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3597
 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):  4.4E-010 Pa (3.3E-012 mm Hg)
  Log Koa (Koawin est  ): 11.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+003 
       Octanol/air (Koa) model:  0.0337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.73 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.2887 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.387 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.5
      Log Koc:  2.376 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+009  hours   (5.325E+007 days)
    Half-Life from Model Lake : 1.394E+010  hours   (5.809E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0411          0.68         1000       
   Water     52.2            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 763 hr

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