ChemSpider 2D Image | AKOS BBS-00005576 | C16H15N5

AKOS BBS-00005576

  • Molecular FormulaC16H15N5
  • Average mass277.324 Da
  • Monoisotopic mass277.132751 Da
  • ChemSpider ID4806327

More details:

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

1,3,5-Triazino[1,2-a]benzimidazol-2-amine, 1,4-dihydro-4-(2-methylphenyl)- [ACD/Index Name]
4-(2-Methylphenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amin [German] [ACD/IUPAC Name]
4-(2-Methylphenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [ACD/IUPAC Name]
4-(2-Méthylphényl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [French] [ACD/IUPAC Name]
669718-23-4 [RN]
AKOS BBS-00005576
[1,3,5]Triazino[1,2-a][1,3]benzimidazol-2-amine, 1,4-dihydro-4-(2-methylphenyl)-
4-(2-methylphenyl)-1H,4H-1,3,5-triazino[3,2-a]benzimidazole-2-ylamine
4-(2-methylphenyl)-4,10-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
4-o-Tolyl-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 513.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.6±32.9 °C
Index of Refraction: 1.759
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 9.97
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 8.83
ACD/KOC (pH 7.4): 84.57
Polar Surface Area: 68 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 197.0±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  1017
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.956E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -11.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4364
   Biowin2 (Non-Linear Model)     :   0.0946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1732
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5439
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  1.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.1780 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.207E+004
      Log Koc:  4.793 

 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 = 0.393 (BCF = 2.474)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+010  hours   (4.406E+008 days)
    Half-Life from Model Lake : 1.154E+011  hours   (4.807E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       7.69e-005       1.07         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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