ChemSpider 2D Image | TCMDC-137304 | C23H21N7

TCMDC-137304

  • Molecular FormulaC23H21N7
  • Average mass395.460 Da
  • Monoisotopic mass395.185852 Da
  • ChemSpider ID11600715

More details:

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

N4-(2-Benzyl-1H-benzimidazol-5-yl)-N6,N6-dimethylpyrido[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N4-(2-Benzyl-1H-benzimidazol-5-yl)-N6,N6-dimethylpyrido[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N4-(2-Benzyl-1H-benzimidazol-5-yl)-N6,N6-diméthylpyrido[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
Pyrido[3,4-d]pyrimidine-4,6-diamine, N6,N6-dimethyl-N4-[2-(phenylmethyl)-1H-benzimidazol-5-yl]- [ACD/Index Name]
TCMDC-137304
GW301888X
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 1.143628345 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point: 711.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 383.8±32.9 °C
Index of Refraction: 1.772
Molar Refractivity: 121.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 235.22
ACD/KOC (pH 5.5): 1205.96
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 822.96
ACD/KOC (pH 7.4): 4219.31
Polar Surface Area: 83 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 74.1±3.0 dyne/cm
Molar Volume: 292.3±3.0 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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-015  (Modified Grain method)
    Subcooled liquid VP: 2.34E-012 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):  0.02391
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.551E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -18.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3030
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8826  (months      )
   Biowin4 (Primary Survey Model) :   2.8172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6714
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6291
 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):  3.12E-010 Pa (2.34E-012 mm Hg)
  Log Koa (Koawin est  ): 23.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+003 
       Octanol/air (Koa) model:  4.4E+010 
   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 = 208.3087 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 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    :  1.723E+006
      Log Koc:  6.236 

 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 = 2.930 (BCF = 850.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+017  hours   (6.921E+015 days)
    Half-Life from Model Lake : 1.812E+018  hours   (7.55E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       2.33e-008       1.23         1000       
   Water     7.14            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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