ChemSpider 2D Image | 3-Benzyl-N-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine | C18H17N5S

3-Benzyl-N-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine

  • Molecular FormulaC18H17N5S
  • Average mass335.426 Da
  • Monoisotopic mass335.120453 Da
  • ChemSpider ID4094051

More details:






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

3-Benzyl-N-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amin [German] [ACD/IUPAC Name]
3-Benzyl-N-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine [ACD/IUPAC Name]
3-Benzyl-N-(4-méthylphényl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine [French] [ACD/IUPAC Name]
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazin-6-amine, N-(4-methylphenyl)-3-(phenylmethyl)- [ACD/Index Name]
889953-09-7 [RN]
N-(4-Methylphenyl)-3-(phenylmethyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazin-6-amine
(3-Benzyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-p-tolyl-amine

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

A3949/0168224 [DBID]
ZINC04708354 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 555.7±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.9±30.9 °C
Index of Refraction: 1.718
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.89
ACD/KOC (pH 5.5): 1108.44
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.95
ACD/KOC (pH 7.4): 1109.00
Polar Surface Area: 80 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 251.6±7.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-010  (Modified Grain method)
    Subcooled liquid VP: 7.61E-008 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):  2.746
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5915
   Biowin2 (Non-Linear Model)     :   0.3300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1953  (months      )
   Biowin4 (Primary Survey Model) :   3.1232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3640
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6960
 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):  1.01E-005 Pa (7.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2684 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.631E+005
      Log Koc:  5.984 

 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 = 2.402 (BCF = 252.6)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+010  hours   (4.688E+008 days)
    Half-Life from Model Lake : 1.227E+011  hours   (5.114E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       7.41e-006       3.82         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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