ChemSpider 2D Image | 6-benzyl-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one | C20H19N3O

6-benzyl-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one

  • Molecular FormulaC20H19N3O
  • Average mass317.384 Da
  • Monoisotopic mass317.152802 Da
  • ChemSpider ID4090929

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

1047-48-9 [RN]
6-benzyl-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
6-Benzyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
6-Benzyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
6-Benzyl-2-phényl-5,6,7,8-tétrahydropyrido[4,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrido[4,3-d]pyrimidin-4(1H)-one, 5,6,7,8-tetrahydro-2-phenyl-6-(phenylmethyl)- [ACD/Index Name]
pyrido[4,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-phenyl-6-(phenylmethyl)-
6-benzyl-2-phenyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
6-BENZYL-2-PHENYL-1H,5H,7H,8H-PYRIDO[4,3-D]PYRIMIDIN-4-ONE
6-benzyl-2-phenyl-3H,5H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10032105 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.0±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 95.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 19.07
    ACD/KOC (pH 5.5): 156.95
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 146.06
    ACD/KOC (pH 7.4): 1202.16
    Polar Surface Area: 45 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 257.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-012  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  34.94
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.813E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.4693
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2313
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1241
 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):  9.4E-008 Pa (7.05E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4461 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.874E+006
      Log Koc:  6.273 

 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 = 1.503 (BCF = 31.86)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.736E+010  hours   (1.14E+009 days)
    Half-Life from Model Lake : 2.984E+011  hours   (1.243E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000595        0.989        1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.227           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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