ChemSpider 2D Image | 3-Methyl-N-[4-(4-oxo-1,4-dihydro-2-quinazolinyl)phenyl]butanamide | C19H19N3O2

3-Methyl-N-[4-(4-oxo-1,4-dihydro-2-quinazolinyl)phenyl]butanamide

  • Molecular FormulaC19H19N3O2
  • Average mass321.373 Da
  • Monoisotopic mass321.147736 Da
  • ChemSpider ID733464

More details:

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

3-Methyl-N-[4-(4-oxo-1,4-dihydro-2-chinazolinyl)phenyl]butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-[4-(4-oxo-1,4-dihydro-2-quinazolinyl)phenyl]butanamide [ACD/IUPAC Name]
3-Méthyl-N-[4-(4-oxo-1,4-dihydro-2-quinazolinyl)phényl]butanamide [French] [ACD/IUPAC Name]
3-Methyl-N-[4-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)phenyl)butanamide
Butanamide, N-[4-(1,4-dihydro-4-oxo-2-quinazolinyl)phenyl]-3-methyl- [ACD/Index Name]
butanamide, N-[4-(3,4-dihydro-4-oxo-2-quinazolinyl)phenyl]-3-methyl-
3-methyl-N-[4-(4-oxo-3,4-dihydro-2-quinazolinyl)phenyl]butanamide
3-methyl-N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]butanamide
3-Methyl-N-[4-(4-oxo-3,4-dihydro-quinazolin-2-yl)-phenyl]-butyramide
3-METHYL-N-[4-(4-OXO-3H-QUINAZOLIN-2-YL)PHENYL]BUTANAMIDE

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

MLS000705568 [DBID]
SMR000231682 [DBID]
ZINC00367832 [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: 1.634
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 7.99
ACD/KOC (pH 5.5): 72.79
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 94.21
ACD/KOC (pH 7.4): 857.82
Polar Surface Area: 71 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 259.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-014  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  10.38
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.159E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5709
   Biowin2 (Non-Linear Model)     :   0.3163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2097
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0721
 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):  3.28E-009 Pa (2.46E-011 mm Hg)
  Log Koa (Koawin est  ): 14.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  915 
       Octanol/air (Koa) model:  136 
   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 =  62.5444 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 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    :  1.094E+005
      Log Koc:  5.039 

 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 = 1.957 (BCF = 90.65)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.397E+009  hours   (3.499E+008 days)
    Half-Life from Model Lake :  9.16E+010  hours   (3.817E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.043           4.1          1000       
   Water     13.3            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.855           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement