ChemSpider 2D Image | 2-(2-Furyl)-3-(2-phenylethyl)-4(3H)-quinazolinone | C20H16N2O2

2-(2-Furyl)-3-(2-phenylethyl)-4(3H)-quinazolinone

  • Molecular FormulaC20H16N2O2
  • Average mass316.353 Da
  • Monoisotopic mass316.121185 Da
  • ChemSpider ID595321

More details:






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

2-(2-Furyl)-3-(2-phenylethyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(2-Furyl)-3-(2-phenylethyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(2-Furyl)-3-(2-phényléthyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(2-Furyl)-3-(2-phenylethyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-(2-furanyl)-3-(2-phenylethyl)- [ACD/Index Name]
2-(2-furyl)-3-(2-phenylethyl)-3-hydroquinazolin-4-one
2-(furan-2-yl)-3-(2-phenylethyl)quinazolin-4(3H)-one
2-(furan-2-yl)-3-(2-phenylethyl)quinazolin-4-one
2-(Furan-2-yl)-3-phenethylquinazolin-4-one
2-Furan-2-yl-3-phenethyl-3H-quinazolin-4-one
More...

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

A1715/0073151 [DBID]
ZINC00049416 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 498.1±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±29.3 °C
Index of Refraction: 1.642
Molar Refractivity: 93.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 351.39
ACD/KOC (pH 5.5): 2311.44
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.39
ACD/KOC (pH 7.4): 2311.44
Polar Surface Area: 46 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 259.7±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.52E-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):  0.8324
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -9.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9898
   Biowin2 (Non-Linear Model)     :   0.9730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0101
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7546
 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):  1.27E-005 Pa (9.52E-008 mm Hg)
  Log Koa (Koawin est  ): 14.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  51.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0497 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.906E+005
      Log Koc:  5.463 

 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 = 2.972 (BCF = 937.8)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.503E+008  hours   (6.261E+006 days)
    Half-Life from Model Lake : 1.639E+009  hours   (6.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000599        2.21         1000       
   Water     9.17            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 2.09e+003 hr




                    

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