ChemSpider 2D Image | N-[2-(4-Methylphenyl)-4-oxo-3(4H)-quinazolinyl]-2-thiophenecarboxamide | C20H15N3O2S

N-[2-(4-Methylphenyl)-4-oxo-3(4H)-quinazolinyl]-2-thiophenecarboxamide

  • Molecular FormulaC20H15N3O2S
  • Average mass361.417 Da
  • Monoisotopic mass361.088501 Da
  • ChemSpider ID1162156

More details:

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

2-Thiophenecarboxamide, N-[2-(4-methylphenyl)-4-oxo-3(4H)-quinazolinyl]- [ACD/Index Name]
N-[2-(4-Methylphenyl)-4-oxo-3(4H)-chinazolinyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Methylphenyl)-4-oxo-3(4H)-quinazolinyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(4-Méthylphényl)-4-oxo-3(4H)-quinazolinyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
489417-18-7 [RN]
AC1LRAJU
AGN-PC-0K4MJB
CHEMBL1402553
HMS2555N19
MolPort-000-470-656
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000590936 [DBID]
SMR000217803 [DBID]
ZINC01254740 [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: 1.700
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 154.03
    ACD/KOC (pH 5.5): 1230.70
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.15
    ACD/KOC (pH 7.4): 1399.52
    Polar Surface Area: 90 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 268.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-013  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  3.912
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.346E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6302
   Biowin2 (Non-Linear Model)     :   0.1756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6042
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5854
 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):  9.45E-009 Pa (7.09E-011 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  317 
       Octanol/air (Koa) model:  374 
   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 =  36.5490 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.512 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    :  6.536E+004
      Log Koc:  4.815 

 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 = 2.123 (BCF = 132.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.482E+010  hours   (6.175E+008 days)
    Half-Life from Model Lake : 1.617E+011  hours   (6.737E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0116          7.02         1000       
   Water     11.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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