ChemSpider 2D Image | 4,4-Dimethyl-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine | C11H13N5

4,4-Dimethyl-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine

  • Molecular FormulaC11H13N5
  • Average mass215.254 Da
  • Monoisotopic mass215.117096 Da
  • ChemSpider ID4802689

More details:

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

1,3,5-Triazino[1,2-a]benzimidazol-2-amine, 4,10-dihydro-4,4-dimethyl- [ACD/Index Name]
4,4-Dimethyl-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amin [German] [ACD/IUPAC Name]
4,4-Dimethyl-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [ACD/IUPAC Name]
4,4-Diméthyl-4,10-dihydro[1,3,5]triazino[1,2-a]benzimidazol-2-amine [French] [ACD/IUPAC Name]
[325738-83-8] [RN]
13,13-dimethyl-1,8,10,12-tetraazatricyclo[7.4.0.0?,?]trideca-2,4,6,8,10-pentaen-11-amine
14527-41-4 [RN]
3,4-DIHYDRO-4,4-DIMETHYL-1,3,5-TRIAZINO[1,2-A]BENZIMIDAZOL-2-AMINE
325738-83-8 [RN]
3-benzyl-5-nitro-imidazole-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 358.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.4±23.2 °C
    Index of Refraction: 1.748
    Molar Refractivity: 60.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): -0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.82
    ACD/LogD (pH 7.4): 0.66
    ACD/BCF (pH 7.4): 1.18
    ACD/KOC (pH 7.4): 23.07
    Polar Surface Area: 66 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 149.5±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  7356
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1204.7 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 :   1.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -10.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2274
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2754  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0154
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3168
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 10.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.63 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.3346 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2391
      Log Koc:  3.379 

 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: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.72E+008  hours   (1.967E+007 days)
    Half-Life from Model Lake : 5.149E+009  hours   (2.145E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.98e-005       1.16         1000       
   Water     42.5            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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