ChemSpider 2D Image | 4-Methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide | C15H13N3O2S

4-Methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide

  • Molecular FormulaC15H13N3O2S
  • Average mass299.348 Da
  • Monoisotopic mass299.072845 Da
  • ChemSpider ID617928

More details:






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

4-Methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamid [German] [ACD/IUPAC Name]
4-Methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)benzamide [ACD/IUPAC Name]
4-Méthoxy-N-(5-méthyl-2,1,3-benzothiadiazol-4-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methoxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)- [ACD/Index Name]
353761-55-4 [RN]
4-Methoxy-N-(5-methyl-benzo[1,2,5]thiadiazol-4-yl)-benzamide
4-METHOXY-N-(6-METHYL-2,1,3-BENZOTHIADIAZOL-7-YL)BENZAMIDE
AC1LE9LS
AGN-PC-0JV8YS
MolPort-002-019-902
More...

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

AN-465/14962025 [DBID]
BAS 11194294 [DBID]
BIM-0007490.P001 [DBID]
CBMicro_007454 [DBID]
EU-0074359 [DBID]
ZINC00097585 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 392.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.0±26.5 °C
Index of Refraction: 1.703
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.11
ACD/KOC (pH 5.5): 844.73
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.06
ACD/KOC (pH 7.4): 844.27
Polar Surface Area: 92 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 218.6±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  39.7
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.520E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -10.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0018
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2346
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5777
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 13.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  17.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4238 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1703
      Log Koc:  3.231 

 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 = 1.549 (BCF = 35.38)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.542E+009  hours   (1.476E+008 days)
    Half-Life from Model Lake : 3.864E+010  hours   (1.61E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00011         5.91         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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