ChemSpider 2D Image | N,N-Dimethyl-4-(6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline | C17H15N5S

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

  • Molecular FormulaC17H15N5S
  • Average mass321.400 Da
  • Monoisotopic mass321.104828 Da
  • ChemSpider ID4152165

More details:

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

Benzenamine, N,N-dimethyl-4-(6-phenyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-3-yl)- [ACD/Index Name]
N,N-Dimethyl-4-(6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-(6-phényl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline [French] [ACD/IUPAC Name]
879579-11-0 [RN]
AC1NM3HL
AGN-PC-0LKDMR
AKOS003374593
CYGPJBXFQQGMCQ-UHFFFAOYSA-N
dimethyl[4-(6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)phenyl]amine
More...

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

AO-365/43301056 [DBID]
ZINC05347303 [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: 1.721
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 511.57
    ACD/KOC (pH 5.5): 3023.79
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 511.91
    ACD/KOC (pH 7.4): 3025.82
    Polar Surface Area: 75 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 240.7±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-011  (Modified Grain method)
    Subcooled liquid VP: 8.34E-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):  7.071
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.881E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5174
   Biowin2 (Non-Linear Model)     :   0.1214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2541
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0386
 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):  1.11E-006 Pa (8.34E-009 mm Hg)
  Log Koa (Koawin est  ): 14.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.2172 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.972E+004
      Log Koc:  4.599 

 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 = 2.107 (BCF = 128.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.495E+009  hours   (2.29E+008 days)
    Half-Life from Model Lake : 5.995E+010  hours   (2.498E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000219        1.22         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement