ChemSpider 2D Image | 3-(3-Hydroxy-phenyl)-2-styryl-3H-quinazolin-4-one | C22H16N2O2

3-(3-Hydroxy-phenyl)-2-styryl-3H-quinazolin-4-one

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID4689721
  • Double-bond stereo - Double-bond stereo


More details:






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

3-(3-Hydroxyphenyl)-2-[(E)-2-phenylvinyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(3-Hydroxyphenyl)-2-[(E)-2-phenylvinyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(3-Hydroxyphényl)-2-[(E)-2-phénylvinyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(3-Hydroxyphenyl)-2-[(E)-2-phenylvinyl]quinazolin-4(3H)-one
3-(3-Hydroxy-phenyl)-2-styryl-3H-quinazolin-4-one
4(3H)-Quinazolinone, 3-(3-hydroxyphenyl)-2-[(E)-2-phenylethenyl]- [ACD/Index Name]
1624273-38-6 [RN]
3-(3-hydroxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4(3H)-one
3-(3-hydroxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
c22h16n2o2

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

BAS 01578921 [DBID]
ZINC03901967 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 301.8±32.9 °C
Index of Refraction: 1.645
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 560.13
ACD/KOC (pH 5.5): 3227.04
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 555.50
ACD/KOC (pH 7.4): 3200.36
Polar Surface Area: 53 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 282.7±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-012  (Modified Grain method)
    Subcooled liquid VP: 3.36E-010 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):  0.8238
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0395
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0096
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8205
 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):  4.48E-008 Pa (3.36E-010 mm Hg)
  Log Koa (Koawin est  ): 17.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67 
       Octanol/air (Koa) model:  1.02E+005 
   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 = 256.5400 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.1400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   30.019 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.155 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.931E+005
      Log Koc:  5.286 

 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 = 3.370 (BCF = 2345)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.393E+010  hours   (3.914E+009 days)
    Half-Life from Model Lake : 1.025E+012  hours   (4.269E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000248        0.964        1000       
   Water     6.63            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  28              8.1e+003     0          
     Persistence Time: 2.5e+003 hr




                    

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