ChemSpider 2D Image | 3-(4-Oxo-1,4-dihydro-2-quinazolinyl)-N-[(1S)-1-(2-pyridinyl)ethyl]propanamide | C18H18N4O2

3-(4-Oxo-1,4-dihydro-2-quinazolinyl)-N-[(1S)-1-(2-pyridinyl)ethyl]propanamide

  • Molecular FormulaC18H18N4O2
  • Average mass322.361 Da
  • Monoisotopic mass322.142975 Da
  • ChemSpider ID7397290

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Quinazolinepropanamide, 1,4-dihydro-4-oxo-N-[(1S)-1-(2-pyridinyl)ethyl]- [ACD/Index Name]
3-(4-Oxo-1,4-dihydro-2-chinazolinyl)-N-[(1S)-1-(2-pyridinyl)ethyl]propanamid [German] [ACD/IUPAC Name]
3-(4-Oxo-1,4-dihydro-2-quinazolinyl)-N-[(1S)-1-(2-pyridinyl)ethyl]propanamide [ACD/IUPAC Name]
3-(4-Oxo-1,4-dihydro-2-quinazolinyl)-N-[(1S)-1-(2-pyridinyl)éthyl]propanamide [French] [ACD/IUPAC Name]
3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)-N-[(1s)-1-(Pyridin-2-Yl)ethyl]propanamide
8ME
CHEMBL3092539
ME0355

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

ZINC07979424 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 91.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 97.11
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 103.63
Polar Surface Area: 83 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 249.3±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-014  (Modified Grain method)
    Subcooled liquid VP: 1.77E-011 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):  7377
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -14.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4159
   Biowin2 (Non-Linear Model)     :   0.0815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0834  (months      )
   Biowin4 (Primary Survey Model) :   3.4609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1562
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1265
 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):  2.36E-009 Pa (1.77E-011 mm Hg)
  Log Koa (Koawin est  ): 16.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+003 
       Octanol/air (Koa) model:  5.37E+003 
   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 =  58.7277 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.186 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    :  9.359E+004
      Log Koc:  4.971 

 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 = 0.553 (BCF = 3.572)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.204E+013  hours   (9.183E+011 days)
    Half-Life from Model Lake : 2.404E+014  hours   (1.002E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.91e-005       4.37         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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