ChemSpider 2D Image | 1,8-Dimethyl-5-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-6,8-dihydropyrazolo[3,4-b][1,4]diazepin-7(1H)-one | C27H23N7O

1,8-Dimethyl-5-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-6,8-dihydropyrazolo[3,4-b][1,4]diazepin-7(1H)-one

  • Molecular FormulaC27H23N7O
  • Average mass461.518 Da
  • Monoisotopic mass461.196411 Da
  • ChemSpider ID8497521

More details:






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

1,8-Dimethyl-5-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-6,8-dihydropyrazolo[3,4-b][1,4]diazepin-7(1H)-on [German] [ACD/IUPAC Name]
1,8-Dimethyl-5-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl-6,8-dihydropyrazolo[3,4-b][1,4]diazepin-7(1H)-one [ACD/IUPAC Name]
1,8-Diméthyl-5-[4-(2-méthyl-1H-imidazo[4,5-c]pyridin-1-yl)phényl]-3-phényl-6,8-dihydropyrazolo[3,4-b][1,4]diazépin-7(1H)-one [French] [ACD/IUPAC Name]
Pyrazolo[3,4-b][1,4]diazepin-7(1H)-one, 6,8-dihydro-1,8-dimethyl-5-[4-(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)phenyl]-3-phenyl- [ACD/Index Name]
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 783.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 427.4±35.7 °C
Index of Refraction: 1.728
Molar Refractivity: 136.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 31.26
ACD/KOC (pH 5.5): 289.51
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.38
ACD/KOC (pH 7.4): 948.16
Polar Surface Area: 81 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 341.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-018  (Modified Grain method)
    Subcooled liquid VP: 1.63E-014 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):  0.2609
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6596 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 :   4.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -19.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9207
   Biowin2 (Non-Linear Model)     :   0.8209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0722  (months      )
   Biowin4 (Primary Survey Model) :   3.3237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3737
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3097
 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):  2.17E-012 Pa (1.63E-014 mm Hg)
  Log Koa (Koawin est  ): 24.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+006 
       Octanol/air (Koa) model:  3.01E+011 
   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 = 139.1238 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 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    :  1.058E+006
      Log Koc:  6.024 

 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 = 2.621 (BCF = 418.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+018  hours   (1.285E+017 days)
    Half-Life from Model Lake : 3.363E+019  hours   (1.401E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       2.67e-007       1.85         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

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