ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine | C13H15N5S

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

  • Molecular FormulaC13H15N5S
  • Average mass273.357 Da
  • Monoisotopic mass273.104828 Da
  • ChemSpider ID9348459

More details:

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

7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazin-6-amine, N-(2,3-dimethylphenyl)-3-methyl- [ACD/Index Name]
N-(2,3-Dimethylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amin [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-3-méthyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-amine [French] [ACD/IUPAC Name]
(2,3-Dimethyl-phenyl)-(3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-amine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 466.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±31.5 °C
Index of Refraction: 1.721
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.47
ACD/KOC (pH 5.5): 401.49
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.49
ACD/KOC (pH 7.4): 401.75
Polar Surface Area: 80 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 197.9±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 4.78E-006 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):  62.06
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  348.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.694E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5477
   Biowin2 (Non-Linear Model)     :   0.2595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2356  (months      )
   Biowin4 (Primary Survey Model) :   3.1394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0900
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9634
 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):  0.000637 Pa (4.78E-006 mm Hg)
  Log Koa (Koawin est  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.9837 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.858E+004
      Log Koc:  4.586 

 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 = 1.509 (BCF = 32.28)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.446E+008  hours   (3.103E+007 days)
    Half-Life from Model Lake : 8.123E+009  hours   (3.385E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       8.25e-006       1.76         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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