ChemSpider 2D Image | 2-[(2,4-Dimethylphenyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone | C20H19N3O2

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

  • Molecular FormulaC20H19N3O2
  • Average mass333.384 Da
  • Monoisotopic mass333.147736 Da
  • ChemSpider ID579193

More details:

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

(2E)-2-[(2,4-Dimethylphenyl)imino]-7-(2-furyl)-2,6,7,8-tetrahydroquinazolin-5(1H)-one
2-[(2,4-Dimethylphenyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(2,4-Dimethylphenyl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[(2,4-Diméthylphényl)amino]-7-(2-furyl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(2,4-Dimethylphenyl)amino]-7-(2-furyl)-7,8-dihydroquinazolin-5(6H)-one
5(1H)-quinazolinone, 2-[(2,4-dimethylphenyl)imino]-7-(2-furanyl)-2,6,7,8-tetrahydro-, (2E)-
5(6H)-Quinazolinone, 2-[(2,4-dimethylphenyl)amino]-7-(2-furanyl)-7,8-dihydro- [ACD/Index Name]
(2E)-2-[(2,4-dimethylphenyl)imino]-7-(furan-2-yl)-2,6,7,8-tetrahydroquinazolin-5(1H)-one
2-(2,4-dimethylanilino)-7-(2-furyl)-7,8-dihydro-6H-quinazolin-5-one
2-(2,4-dimethylanilino)-7-(furan-2-yl)-7,8-dihydro-6H-quinazolin-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11216248 [DBID]
MLS000041773 [DBID]
SMR000046745 [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: 522.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.8±32.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1581.42
    ACD/KOC (pH 5.5): 6783.66
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1581.58
    ACD/KOC (pH 7.4): 6784.35
    Polar Surface Area: 68 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 264.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  1.014
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.349E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -8.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5806
   Biowin2 (Non-Linear Model)     :   0.1447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0056  (months      )
   Biowin4 (Primary Survey Model) :   2.9620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2249
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5683
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.914 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5886 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164E+004
      Log Koc:  4.066 

 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 = 1.964 (BCF = 91.99)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.588E+006  hours   (1.912E+005 days)
    Half-Life from Model Lake : 5.005E+007  hours   (2.086E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00737         1.21         1000       
   Water     8.53            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  9.46            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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