ChemSpider 2D Image | 2-Cyclohexyl-10-methyl-3-phenyl-3H,10H-pyrimido[4,5-b]quinoline-4,5-dione | C24H23N3O2

2-Cyclohexyl-10-methyl-3-phenyl-3H,10H-pyrimido[4,5-b]quinoline-4,5-dione

  • Molecular FormulaC24H23N3O2
  • Average mass385.458 Da
  • Monoisotopic mass385.179016 Da
  • ChemSpider ID1532603

More details:

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

2-Cyclohexyl-10-methyl-3-phenyl-3H,10H-pyrimido[4,5-b]quinoline-4,5-dione
2-Cyclohexyl-10-methyl-3-phenylpyrimido[4,5-b]chinolin-4,5(3H,10H)-dion [German] [ACD/IUPAC Name]
2-Cyclohexyl-10-méthyl-3-phénylpyrimido[4,5-b]quinoléine-4,5(3H,10H)-dione [French] [ACD/IUPAC Name]
2-Cyclohexyl-10-methyl-3-phenylpyrimido[4,5-b]quinoline-4,5(3H,10H)-dione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-4,5(3H,10H)-dione, 2-cyclohexyl-10-methyl-3-phenyl- [ACD/Index Name]
2-cyclohexyl-10-methyl-3-phenyl-3,10-dihydropyrimidino[4,5-b]quinoline-4,5-dione
2-cyclohexyl-10-methyl-3-phenylpyrimido[4,5-b]quinoline-4,5-dione
883958-36-9 [RN]
MLS1082

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

MLS000331082 [DBID]
SMR000221146 [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: 520.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±32.9 °C
    Index of Refraction: 1.688
    Molar Refractivity: 112.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.18
    ACD/KOC (pH 5.5): 744.30
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.27
    ACD/KOC (pH 7.4): 745.14
    Polar Surface Area: 53 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 296.1±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 6.06E-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):  0.01881
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15954 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]:  7.146E-011 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)         :   0.7038
   Biowin2 (Non-Linear Model)     :   0.3429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0379  (months      )
   Biowin4 (Primary Survey Model) :   3.1917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0896
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4794
 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):  8.08E-008 Pa (6.06E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       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 =  40.5264 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.167 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.84E+004
      Log Koc:  4.946 

 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 = 3.240 (BCF = 1737)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.609E+007  hours   (6.703E+005 days)
    Half-Life from Model Lake : 1.755E+008  hours   (7.312E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.0448          6.09         1000       
   Water     2.3             1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  58.9            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

    Click to predict properties on the Chemicalize site


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