ChemSpider 2D Image | 2-[(4-Methoxyphenyl)amino]-7-(2-thienyl)-7,8-dihydro-5(6H)-quinazolinone | C19H17N3O2S

2-[(4-Methoxyphenyl)amino]-7-(2-thienyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC19H17N3O2S
  • Average mass351.422 Da
  • Monoisotopic mass351.104156 Da
  • ChemSpider ID3040274

More details:

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

2-[(4-Methoxyphenyl)amino]-7-(2-thienyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)amino]-7-(2-thienyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[(4-Méthoxyphényl)amino]-7-(2-thiényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(4-Methoxyphenyl)amino]-7-(2-thienyl)-7,8-dihydroquinazolin-5(6H)-one
5(6H)-Quinazolinone, 7,8-dihydro-2-[(4-methoxyphenyl)amino]-7-(2-thienyl)- [ACD/Index Name]
(2Z)-2-[(4-methoxyphenyl)imino]-7-(thiophen-2-yl)-2,6,7,8-tetrahydroquinazolin-5(1H)-one
2-(4-methoxyanilino)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
2-(4-Methoxy-phenylamino)-7-thiophen-2-yl-7,8-dihydro-6H-quinazolin-5-one
2-[(4-methoxyphenyl)amino]-7-(2-thienyl)-6,7,8-trihydroquinazolin-5-one
2-[(4-methoxyphenyl)amino]-7-(thiophen-2-yl)-7,8-dihydroquinazolin-5(6H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 565.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.5±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 441.65
    ACD/KOC (pH 5.5): 2722.26
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 441.71
    ACD/KOC (pH 7.4): 2722.66
    Polar Surface Area: 92 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 262.9±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.92E-008 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):  1.462
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.489E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -9.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5946
   Biowin2 (Non-Linear Model)     :   0.2811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0573  (months      )
   Biowin4 (Primary Survey Model) :   3.1502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1576
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8218
 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):  3.89E-006 Pa (2.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  16.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.7203 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3095
      Log Koc:  3.491 

 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 = 1.723 (BCF = 52.79)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.782E+008  hours   (7.424E+006 days)
    Half-Life from Model Lake : 1.944E+009  hours   (8.099E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00118         1.59         1000       
   Water     8.28            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.44            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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