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ChemSpider 2D Image | N-ethyl-5-(p-tolyl)-1,3,4-thiadiazol-2-amine | C11H13N3S

N-ethyl-5-(p-tolyl)-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC11H13N3S
  • Average mass219.306 Da
  • Monoisotopic mass219.083023 Da
  • ChemSpider ID818509

More details:






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

1,3,4-Thiadiazol-2-amine, N-ethyl-5-(4-methylphenyl)- [ACD/Index Name]
488794-36-1 [RN]
N-Ethyl-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
N-Ethyl-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
N-Éthyl-5-(4-méthylphényl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
N-ethyl-5-(p-tolyl)-1,3,4-thiadiazol-2-amine
Ethyl-(5-p-tolyl-[1,3,4]thiadiazol-2-yl)-amine
ethyl[5-(4-methylphenyl)(1,3,4-thiadiazol-2-yl)]amine
MFCD03292680

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

BAS 15432947 [DBID]
TimTec1_008398 [DBID]
ZINC00536400 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 352.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 167.0±25.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.70
    ACD/KOC (pH 5.5): 1055.36
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.14
    ACD/KOC (pH 7.4): 1059.30
    Polar Surface Area: 66 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 182.9±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) =  2.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  384.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  147.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
        Subcooled liquid VP: 2.01E-005 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):  219.3
           log Kow used: 2.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  914.17 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.36E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.513E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.58  (KowWin est)
      Log Kaw used:  -8.255  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.835
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4641
       Biowin2 (Non-Linear Model)     :   0.1923
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5047  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0262
       Biowin6 (MITI Non-Linear Model):   0.0220
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2488
     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):  0.00268 Pa (2.01E-005 mm Hg)
      Log Koa (Koawin est  ): 10.835
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00112 
           Octanol/air (Koa) model:  0.0168 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0389 
           Mackay model           :  0.0822 
           Octanol/air (Koa) model:  0.573 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  13.8419 E-12 cm3/molecule-sec
          Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.273 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0605 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  431.1
          Log Koc:  2.635 
    
     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 = 1.283 (BCF = 19.19)
           log Kow used: 2.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.375E+006  hours   (2.656E+005 days)
        Half-Life from Model Lake : 6.955E+007  hours   (2.898E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.34  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.24  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       0.00116         18.5         1000       
       Water     15.3            900          1000       
       Soil      84.5            1.8e+003     1000       
       Sediment  0.146           8.1e+003     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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