ChemSpider 2D Image | N-{3-[(3,5-Dimethoxyphenyl)amino]-2-quinoxalinyl}-2,1,3-benzothiadiazole-4-sulfonamide | C22H18N6O4S2

N-{3-[(3,5-Dimethoxyphenyl)amino]-2-quinoxalinyl}-2,1,3-benzothiadiazole-4-sulfonamide

  • Molecular FormulaC22H18N6O4S2
  • Average mass494.546 Da
  • Monoisotopic mass494.083099 Da
  • ChemSpider ID1302007

More details:

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

2,1,3-Benzothiadiazole-4-sulfonamide, N-[3-[(3,5-dimethoxyphenyl)amino]-2-quinoxalinyl]- [ACD/Index Name]
N-{3-[(3,5-Dimethoxyphenyl)amino]-2-chinoxalinyl}-2,1,3-benzothiadiazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-{3-[(3,5-Dimethoxyphenyl)amino]-2-quinoxalinyl}-2,1,3-benzothiadiazole-4-sulfonamide [ACD/IUPAC Name]
N-{3-[(3,5-Diméthoxyphényl)amino]-2-quinoxalinyl}-2,1,3-benzothiadiazole-4-sulfonamide [French] [ACD/IUPAC Name]
(benzo[c]1,2,5-thiadiazol-4-ylsulfonyl){3-[(3,5-dimethoxyphenyl)amino]quinoxalin-2-yl}amine
1004717-75-2 [RN]
EiM07-01696
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
VitasMLab

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

ZINC01870226 [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: 673.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 360.8±34.3 °C
    Index of Refraction: 1.733
    Molar Refractivity: 129.5±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 43.31
    ACD/KOC (pH 5.5): 209.42
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 10.80
    ACD/KOC (pH 7.4): 52.24
    Polar Surface Area: 165 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 84.5±3.0 dyne/cm
    Molar Volume: 323.2±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-016  (Modified Grain method)
    Subcooled liquid VP: 2.01E-013 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):  0.1164
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6077 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.386E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -17.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5422
   Biowin2 (Non-Linear Model)     :   0.1940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8551  (months      )
   Biowin4 (Primary Survey Model) :   3.1801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4434
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1991
 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):  2.68E-011 Pa (2.01E-013 mm Hg)
  Log Koa (Koawin est  ): 21.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+005 
       Octanol/air (Koa) model:  3.01E+008 
   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 = 336.0267 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.918 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.046E+004
      Log Koc:  4.484 

 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 = 1.747 (BCF = 55.83)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.311E+016  hours   (1.796E+015 days)
    Half-Life from Model Lake : 4.703E+017  hours   (1.96E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.54e-006       0.764        1000       
   Water     9.99            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.386           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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