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Search term: MF = 'C_{25}H_{19}N_{3}O_{2}'
ChemSpider 2D Image | 3-Benzyl-10-methyl-2-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione | C25H19N3O2

3-Benzyl-10-methyl-2-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione

  • Molecular FormulaC25H19N3O2
  • Average mass393.437 Da
  • Monoisotopic mass393.147736 Da
  • ChemSpider ID1430464

More details:

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

3-Benzyl-10-methyl-2-phenylpyrimido[4,5-b]chinolin-4,5(3H,10H)-dion [German] [ACD/IUPAC Name]
3-Benzyl-10-méthyl-2-phénylpyrimido[4,5-b]quinoléine-4,5(3H,10H)-dione [French] [ACD/IUPAC Name]
3-Benzyl-10-methyl-2-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-4,5(3H,10H)-dione, 10-methyl-2-phenyl-3-(phenylmethyl)- [ACD/Index Name]
10-methyl-2-phenyl-3-benzyl-3,10-dihydropyrimidino[4,5-b]quinoline-4,5-dione
3-benzyl-10-methyl-2-phenylpyrimido[4,5-b]quinoline-4,5-dione
883958-51-8 [RN]

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

ZINC02205469 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.2±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 156.21
    ACD/KOC (pH 5.5): 1291.61
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.13
    ACD/KOC (pH 7.4): 1299.19
    Polar Surface Area: 53 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 312.2±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-013  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.0744
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27291 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.001E-012 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)         :   0.8281
   Biowin2 (Non-Linear Model)     :   0.7379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0422  (months      )
   Biowin4 (Primary Survey Model) :   3.1851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2391
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1851
 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):  2.31E-008 Pa (1.73E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  130 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.4048 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.2E+005
      Log Koc:  5.079 

 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 = 2.657 (BCF = 454.1)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  4E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.903E+008  hours   (1.209E+007 days)
    Half-Life from Model Lake : 3.166E+009  hours   (1.319E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.0415          5.46         1000       
   Water     4.99            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  38.8            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

    Click to predict properties on the Chemicalize site


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