ChemSpider 2D Image | 3-Imino-5,7-dimethyl-4a,7a-diphenyloctahydro-6H-imidazo[4,5-e][1,2,4]triazin-6-one | C18H20N6O

3-Imino-5,7-dimethyl-4a,7a-diphenyloctahydro-6H-imidazo[4,5-e][1,2,4]triazin-6-one

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID540416

More details:






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

340266-02-6 [RN]
3-Amino-1,2,4a,5,7,7a-hexahydro-5,7-dimethyl-4a,7a-diphenyl-6H-imidazo[4,5-e]-1,2,4-triazin-6-one
3-Amino-5,7-dimethyl-4a,7a-diphenyl-1,2,4a,5,7,7a-hexahydro-6H-imidazo[4,5-e][1,2,4]triazin-6-on [German] [ACD/IUPAC Name]
3-Amino-5,7-dimethyl-4a,7a-diphenyl-1,2,4a,5,7,7a-hexahydro-6H-imidazo[4,5-e][1,2,4]triazin-6-one [ACD/IUPAC Name]
3-Amino-5,7-diméthyl-4a,7a-diphényl-1,2,4a,5,7,7a-hexahydro-6H-imidazo[4,5-e][1,2,4]triazin-6-one [French] [ACD/IUPAC Name]
3-Imino-5,7-dimethyl-4a,7a-diphenyloctahydro-6H-imidazo[4,5-e][1,2,4]triazin-6-one
6H-Imidazo[4,5-e]-1,2,4-triazin-6-one, 3-amino-1,2,4a,5,7,7a-hexahydro-5,7-dimethyl-4a,7a-diphenyl- [ACD/Index Name]
6H-Imidazo[4,5-e]-1,2,4-triazin-6-one, octahydro-3-imino-5,7-dimethyl-4a,7a-diphenyl-
3-IMINO-5,7-DIMETHYL-4A,7A-DIPHENYL-2,4-DIHYDRO-1H-IMIDAZO[4,5-E][1,2,4]TRIAZIN-6-ONE
Imidazo[4,5-E]1,2,4-triazin-6-one, perhydro-3-imino-5,7-dimethyl-4a,7a-diphenyl-

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

ChemDiv1_027585 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 524.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.1±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 95.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 86 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 247.0±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.98E-010 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):  2476
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2696e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -15.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4757
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0756  (months      )
   Biowin4 (Primary Survey Model) :   3.0653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5095
 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):  2.64E-008 Pa (1.98E-010 mm Hg)
  Log Koa (Koawin est  ): 16.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  4.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.7067 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.707E+005
      Log Koc:  5.232 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.077E+014  hours   (8.654E+012 days)
    Half-Life from Model Lake : 2.266E+015  hours   (9.441E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.44e-007       1.62         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr




                    

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