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

    Click to predict properties on the Chemicalize site


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