ChemSpider 2D Image | 3-(Benzoylamino)-N-(1,3,4-thiadiazol-2-yl)benzamide | C16H12N4O2S

3-(Benzoylamino)-N-(1,3,4-thiadiazol-2-yl)benzamide

  • Molecular FormulaC16H12N4O2S
  • Average mass324.357 Da
  • Monoisotopic mass324.068085 Da
  • ChemSpider ID2614030

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

3-(Benzoylamino)-N-(1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-(Benzoylamino)-N-(1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
3-(Benzoylamino)-N-(1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-(benzoylamino)-N-1,3,4-thiadiazol-2-yl- [ACD/Index Name]
[3-(phenylcarbonylamino)phenyl]-N-(1,3,4-thiadiazol-2-yl)carboxamide
3-(benzoylamino)-N-1,3,4-thiadiazol-2-ylbenzamide
3-[(phenylcarbonyl)amino]-N-(1,3,4-thiadiazol-2-yl)benzamide
3-benzamido-N-(1,3,4-thiadiazol-2-yl)benzamide
3-Benzoylamino-N-[1,3,4]thiadiazol-2-yl-benzamide
757946-96-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04696267 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.740
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 20.13
    ACD/KOC (pH 5.5): 298.45
    ACD/LogD (pH 7.4): 2.01
    ACD/BCF (pH 7.4): 19.76
    ACD/KOC (pH 7.4): 293.03
    Polar Surface Area: 112 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 75.7±3.0 dyne/cm
    Molar Volume: 223.1±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-014  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  413.4
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.805E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -14.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1415
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0826
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0358
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 15.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  1.72E+003 
   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 =  11.4686 E-12 cm3/molecule-sec
      Half-Life =     0.933 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.192 Hrs
   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    :  280.2
      Log Koc:  2.447 

 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 = 0.499 (BCF = 3.152)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.303E+012  hours   (3.459E+011 days)
    Half-Life from Model Lake : 9.058E+013  hours   (3.774E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       7.1e-005        22.4         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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