ChemSpider 2D Image | 7,8-Dimethyl-4-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3H-1,5-benzodiazepin-2-amine | C24H22N6

7,8-Dimethyl-4-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3H-1,5-benzodiazepin-2-amine

  • Molecular FormulaC24H22N6
  • Average mass394.472 Da
  • Monoisotopic mass394.190582 Da
  • ChemSpider ID8516063

More details:

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

3H-1,5-Benzodiazepin-2-amine, 7,8-dimethyl-4-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]- [ACD/Index Name]
7,8-Dimethyl-4-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3H-1,5-benzodiazepin-2-amin [German] [ACD/IUPAC Name]
7,8-Dimethyl-4-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3H-1,5-benzodiazepin-2-amine [ACD/IUPAC Name]
7,8-Diméthyl-4-[4-(2-méthyl-1H-imidazo[4,5-c]pyridin-1-yl)phényl]-3H-1,5-benzodiazépin-2-amine [French] [ACD/IUPAC Name]
7,8-Dimethyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-(2E)-ylideneamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.6±34.3 °C
Index of Refraction: 1.716
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 10.42
ACD/KOC (pH 5.5): 104.16
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 76.42
ACD/KOC (pH 7.4): 763.86
Polar Surface Area: 81 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 299.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.96E-011 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):  4.263
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.895E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -16.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7238
   Biowin2 (Non-Linear Model)     :   0.2970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1029  (months      )
   Biowin4 (Primary Survey Model) :   3.0730  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2434
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2581
 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):  2.61E-009 Pa (1.96E-011 mm Hg)
  Log Koa (Koawin est  ): 21.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  3.74E+008 
   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 = 125.1753 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 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    :  1.735E+007
      Log Koc:  7.239 

 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 = 2.815 (BCF = 653.2)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+015  hours   (8.311E+013 days)
    Half-Life from Model Lake : 2.176E+016  hours   (9.066E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       2.17e-007       2.05         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.55            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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