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Search term: MF = 'C_{12}H_{12}N_{6}'
ChemSpider 2D Image | {4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}acetonitrile | C12H12N6

{4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}acetonitrile

  • Molecular FormulaC12H12N6
  • Average mass240.264 Da
  • Monoisotopic mass240.112350 Da
  • ChemSpider ID1049178

More details:

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

{4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}acetonitril [German] [ACD/IUPAC Name]
{4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}acetonitrile [ACD/IUPAC Name]
{4-Amino-6-[(4-méthylphényl)amino]-1,3,5-triazin-2-yl}acétonitrile [French] [ACD/IUPAC Name]
1,3,5-Triazine-2-acetonitrile, 4-amino-6-[(4-methylphenyl)amino]- [ACD/Index Name]
2-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}acetonitrile
91962-28-6 [RN]
(4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl)acetonitrile
(4-Amino-6-p-tolylamino-[1,3,5]triazin-2-yl)-acetonitrile
1,3,5-triazine-2-acetonitrile, 4-amino-6-[(4-methylphenyl)amino]
2-(4-Amino-6-(p-tolylamino)-1,3,5-triazin-2-yl)acetonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3429/0145485 [DBID]
MLS000051922 [DBID]
SDCCGMLS-0026832.P002 [DBID]
SMR000081090 [DBID]
ZINC01058517 [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: 534.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.03
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.50
    ACD/KOC (pH 5.5): 85.01
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.55
    ACD/KOC (pH 7.4): 86.24
    Polar Surface Area: 101 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 76.1±3.0 dyne/cm
    Molar Volume: 179.9±3.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  279
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.45 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.558E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5369
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9952  (months      )
   Biowin4 (Primary Survey Model) :   3.0931  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1109
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5586
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 13.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  4.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.2070 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  958.4
      Log Koc:  2.982 

 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 = 0.528 (BCF = 3.374)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.091E+009  hours   (2.538E+008 days)
    Half-Life from Model Lake : 6.645E+010  hours   (2.769E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.94e-006       1.42         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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