ChemSpider 2D Image | N,N-Dimethyl-4-[3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline | C18H17N5S

N,N-Dimethyl-4-[3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

  • Molecular FormulaC18H17N5S
  • Average mass335.426 Da
  • Monoisotopic mass335.120453 Da
  • ChemSpider ID816690

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

Benzenamine, N,N-dimethyl-4-[3-(3-methylphenyl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-6-yl]- [ACD/Index Name]
N,N-Dimethyl-4-[3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[3-(3-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[3-(3-méthylphényl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline [French] [ACD/IUPAC Name]
578732-70-4 [RN]
AC1LITT6
AC1Q3W9Z
AGN-PC-0JYAR8
AKOS003384306
dimethyl{4-[3-(3-methylphenyl)(1,2,4-triazolo[3,4-b]1,3,4-thiadiazolin-6-yl)]phenyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/43301350 [DBID]
ZINC00532823 [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: 1.707
    Molar Refractivity: 99.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1314.60
    ACD/KOC (pH 5.5): 5939.05
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1317.92
    ACD/KOC (pH 7.4): 5954.05
    Polar Surface Area: 75 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 255.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-011  (Modified Grain method)
    Subcooled liquid VP: 4.22E-009 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):  1.988
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.283E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4373
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1283  (months      )
   Biowin4 (Primary Survey Model) :   3.0073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2626
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5331
 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):  5.63E-007 Pa (4.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33 
       Octanol/air (Koa) model:  443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3532 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.434E+004
      Log Koc:  4.808 

 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 = 2.529 (BCF = 338)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.106E+009  hours   (2.128E+008 days)
    Half-Life from Model Lake :  5.57E+010  hours   (2.321E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000302        1.21         1000       
   Water     8.27            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.93            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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