ChemSpider 2D Image | 4-{[2,4-Dioxo-1-(3-pyridinylmethyl)-1,4-dihydro-3(2H)-quinazolinyl]methyl}-N-(2-phenylethyl)cyclohexanecarboxamide | C30H32N4O3

4-{[2,4-Dioxo-1-(3-pyridinylmethyl)-1,4-dihydro-3(2H)-quinazolinyl]methyl}-N-(2-phenylethyl)cyclohexanecarboxamide

  • Molecular FormulaC30H32N4O3
  • Average mass496.600 Da
  • Monoisotopic mass496.247437 Da
  • ChemSpider ID10178573

More details:

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

4-{[2,4-Dioxo-1-(3-pyridinylmethyl)-1,4-dihydro-3(2H)-chinazolinyl]methyl}-N-(2-phenylethyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
4-{[2,4-Dioxo-1-(3-pyridinylmethyl)-1,4-dihydro-3(2H)-quinazolinyl]methyl}-N-(2-phenylethyl)cyclohexanecarboxamide [ACD/IUPAC Name]
4-{[2,4-Dioxo-1-(3-pyridinylméthyl)-1,4-dihydro-3(2H)-quinazolinyl]méthyl}-N-(2-phényléthyl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 4-[[1,4-dihydro-2,4-dioxo-1-(3-pyridinylmethyl)-3(2H)-quinazolinyl]methyl]-N-(2-phenylethyl)- [ACD/Index Name]
4-((2,4-dioxo-1-(pyridin-3-ylmethyl)-1,2-dihydroquinazolin-3(4H)-yl)methyl)-N-phenethylcyclohexanecarboxamide

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

MLS000722127 [DBID]
SMR000236759 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 140.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 965.45
ACD/KOC (pH 5.5): 4451.84
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1222.22
ACD/KOC (pH 7.4): 5635.86
Polar Surface Area: 83 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 400.3±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  758.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-018  (Modified Grain method)
    Subcooled liquid VP: 4.39E-015 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):  1.455
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.287E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -18.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.3512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7805  (months      )
   Biowin4 (Primary Survey Model) :   3.2543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4741
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5914
 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):  5.85E-013 Pa (4.39E-015 mm Hg)
  Log Koa (Koawin est  ): 22.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E+006 
       Octanol/air (Koa) model:  1.37E+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 =  55.5800 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.309 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    :  1.455E+006
      Log Koc:  6.163 

 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 = 2.919 (BCF = 829.7)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.958E+016  hours   (2.482E+015 days)
    Half-Life from Model Lake : 6.499E+017  hours   (2.708E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       5.32e-005       4.62         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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