ChemSpider 2D Image | N-(3,5-Dimethoxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide | C14H13N3O4S2

N-(3,5-Dimethoxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

  • Molecular FormulaC14H13N3O4S2
  • Average mass351.401 Da
  • Monoisotopic mass351.034760 Da
  • ChemSpider ID3329522

More details:






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

2,1,3-Benzothiadiazole-4-sulfonamide, N-(3,5-dimethoxyphenyl)- [ACD/Index Name]
N-(3,5-Dimethoxyphenyl)-2,1,3-benzothiadiazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethoxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide [ACD/IUPAC Name]
N-(3,5-Diméthoxyphényl)-2,1,3-benzothiadiazole-4-sulfonamide [French] [ACD/IUPAC Name]

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

EU-0032617 [DBID]
MLS000522144 [DBID]
SMR000132552 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 526.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.37
ACD/KOC (pH 5.5): 1039.70
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 25.38
ACD/KOC (pH 7.4): 224.84
Polar Surface Area: 127 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 236.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  88.67
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.457E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -9.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8441
   Biowin2 (Non-Linear Model)     :   0.9252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4604
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1558 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.3
      Log Koc:  2.560 

 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 = 0.955 (BCF = 9.021)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+008  hours   (1.561E+007 days)
    Half-Life from Model Lake : 4.086E+009  hours   (1.703E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.00208         1.26         1000       
   Water     20.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.0967          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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