ChemSpider 2D Image | 4-(3-Methoxyphenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine | C16H15N5O

4-(3-Methoxyphenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine

  • Molecular FormulaC16H15N5O
  • Average mass293.323 Da
  • Monoisotopic mass293.127655 Da
  • ChemSpider ID4456891

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-(3-methoxyphenyl)-
1,3,5-triazino[1,2-a]benzimidazol-2-amine, 3,4-dihydro-4-(3-methoxyphenyl)-
1,3,5-Triazino[1,2-a]benzimidazol-2-amine, 4,10-dihydro-4-(3-methoxyphenyl)- [ACD/Index Name]
4-(3-Methoxyphenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amin [German] [ACD/IUPAC Name]
4-(3-Methoxyphenyl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [ACD/IUPAC Name]
4-(3-Méthoxyphényl)-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [French] [ACD/IUPAC Name]
4-(3-methoxyphenyl)-1,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
4-(3-Methoxy-phenyl)-1,4-dihydro-benzo[4,5]imidazo[1,2-a][1,3,5]triazin-2-ylamine
4-(3-methoxyphenyl)-1H,4H-1,3,5-triazino[3,2-a]benzimidazole-2-ylamine
4-(3-methoxyphenyl)-3,4-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3778/0160356 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 492.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.6±31.5 °C
Index of Refraction: 1.743
Molar Refractivity: 82.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.63
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 103.87
Polar Surface Area: 75 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 203.5±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  2059
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.276 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 :   4.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -12.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5061
   Biowin2 (Non-Linear Model)     :   0.3068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0666
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0736
 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):  1.19E-006 Pa (8.9E-009 mm Hg)
  Log Koa (Koawin est  ): 13.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.8716 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.672E+004
      Log Koc:  4.427 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.03E+011  hours   (8.458E+009 days)
    Half-Life from Model Lake : 2.214E+012  hours   (9.227E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       9.44e-006       1.07         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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