ChemSpider 2D Image | N-(5-Methyl-1,3,4-thiadiazol-2-yl)-5-propyl-3-thiophenecarboxamide | C11H13N3OS2

N-(5-Methyl-1,3,4-thiadiazol-2-yl)-5-propyl-3-thiophenecarboxamide

  • Molecular FormulaC11H13N3OS2
  • Average mass267.370 Da
  • Monoisotopic mass267.049988 Da
  • ChemSpider ID1045943

More details:

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

3-Thiophenecarboxamide, N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyl- [ACD/Index Name]
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-5-propyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-5-propyl-3-thiophenecarboxamide [ACD/IUPAC Name]
N-(5-Méthyl-1,3,4-thiadiazol-2-yl)-5-propyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-Propyl-thiophene-3-carboxylic acid (5-methyl-[1,3,4]thiadiazol-2-yl)-amide
MFCD06004324
N-(5-methyl(1,3,4-thiadiazol-2-yl))(5-propyl(3-thienyl))carboxamide
N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propylthiophene-3-carboxamide
N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-propyl-thiophene-3-carboxamide

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

MLS000065709 [DBID]
SMR000080372 [DBID]
ZINC01053953 [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: 1.651
    Molar Refractivity: 72.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 62.52
    ACD/KOC (pH 5.5): 671.66
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.97
    ACD/KOC (pH 7.4): 665.80
    Polar Surface Area: 111 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 199.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  85.31
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.423E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -10.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9397
   Biowin2 (Non-Linear Model)     :   0.9551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0954
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4698
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  8.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2824 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.2
      Log Koc:  2.034 

 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 = 1.415 (BCF = 26)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.324E+009  hours   (9.682E+007 days)
    Half-Life from Model Lake : 2.535E+010  hours   (1.056E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.34e-005       19.3         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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