ChemSpider 2D Image | 3-(Isobutyrylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide | C14H16N4O2S

3-(Isobutyrylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

  • Molecular FormulaC14H16N4O2S
  • Average mass304.367 Da
  • Monoisotopic mass304.099396 Da
  • ChemSpider ID777032

More details:

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

3-(Isobutyrylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamid [German] [ACD/IUPAC Name]
3-(Isobutyrylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide [ACD/IUPAC Name]
3-(Isobutyrylamino)-N-(5-méthyl-1,3,4-thiadiazol-2-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(2-methyl-1-oxopropyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
2-methyl-N-{3-[N-(5-methyl(1,3,4-thiadiazol-2-yl))carbamoyl]phenyl}propanamide
3-(2-methylpropanoylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
3-[(2-methylpropanoyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
3-Isobutyrylamino-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-benzamide
599190-51-9 [RN]
MFCD03638769

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

BAS 05602428 [DBID]
MLS000528017 [DBID]
SMR000120591 [DBID]
ZINC00463251 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.69
    ACD/KOC (pH 5.5): 176.90
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.51
    ACD/KOC (pH 7.4): 173.58
    Polar Surface Area: 112 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 227.0±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-012  (Modified Grain method)
    Subcooled liquid VP: 4.8E-010 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):  720.1
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0776
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0844
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3782
 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):  6.4E-008 Pa (4.8E-010 mm Hg)
  Log Koa (Koawin est  ): 14.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.9 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5854 E-12 cm3/molecule-sec
      Half-Life =     1.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.950 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    :  145.2
      Log Koc:  2.162 

 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 = 0.388 (BCF = 2.441)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+011  hours   (3.405E+010 days)
    Half-Life from Model Lake : 8.914E+012  hours   (3.714E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.48e-005       29.9         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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