ChemSpider 2D Image | 6-(3-Methyltriaz-1-en-1-yl)-N-(m-tolyl)quinazolin-4-amine | C16H16N6

6-(3-Methyltriaz-1-en-1-yl)-N-(m-tolyl)quinazolin-4-amine

  • Molecular FormulaC16H16N6
  • Average mass292.338 Da
  • Monoisotopic mass292.143646 Da
  • ChemSpider ID8058194

More details:

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

342655-59-8 [RN]
4-Quinazolinamine, N-(3-methylphenyl)-6-[(2E)-3-methyl-2-triazen-1-yl]- [ACD/Index Name]
6-(3-Methyltriaz-1-en-1-yl)-N-(m-tolyl)quinazolin-4-amine
N-(3-Methylphenyl)-6-[(2E)-3-methyl-2-triazen-1-yl]-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(3-Methylphenyl)-6-[(2E)-3-methyl-2-triazen-1-yl]-4-quinazolinamine [ACD/IUPAC Name]
N-(3-Méthylphényl)-6-[(2E)-3-méthyl-2-triazén-1-yl]-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(3-methylphenyl)-6-[(2E)-3-methyltriaz-2-en-1-yl]quinazolin-4-amine
4-QUINAZOLINAMINE, N-(3-METHYLPHENYL)-6-(3-METHYL-1-TRIAZENYL)-
6-N-(Methyldiazenyl)-4-N-(3-methylphenyl)quinazoline-4,6-diamine
CHEMBL137189
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 461.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.8±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 86.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 170.99
ACD/KOC (pH 5.5): 1036.82
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 457.92
ACD/KOC (pH 7.4): 2776.58
Polar Surface Area: 75 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 231.2±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  1.198
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  602.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.303E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -12.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4293
   Biowin2 (Non-Linear Model)     :   0.0778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6565
 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):  1.33E-005 Pa (9.97E-008 mm Hg)
  Log Koa (Koawin est  ): 17.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  1.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 333.1429 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.117 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3751
      Log Koc:  3.574 

 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 = 2.956 (BCF = 904.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.601E+011  hours   (1.5E+010 days)
    Half-Life from Model Lake : 3.928E+012  hours   (1.637E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       2.34e-007       0.771        1000       
   Water     9.22            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 2.09e+003 hr

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