ChemSpider 2D Image | 4-(4-Phenyl-2-quinazolinyl)-3,4-dihydro-2(1H)-quinoxalinone | C22H16N4O

4-(4-Phenyl-2-quinazolinyl)-3,4-dihydro-2(1H)-quinoxalinone

  • Molecular FormulaC22H16N4O
  • Average mass352.389 Da
  • Monoisotopic mass352.132416 Da
  • ChemSpider ID911828

More details:

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

2(1H)-Quinoxalinone, 3,4-dihydro-4-(4-phenyl-2-quinazolinyl)- [ACD/Index Name]
4-(4-Phenyl-2-chinazolinyl)-3,4-dihydro-2(1H)-chinoxalinon [German] [ACD/IUPAC Name]
4-(4-Phenyl-2-quinazolinyl)-3,4-dihydro-2(1H)-quinoxalinone [ACD/IUPAC Name]
4-(4-Phényl-2-quinazolinyl)-3,4-dihydro-2(1H)-quinoxalinone [French] [ACD/IUPAC Name]
4-(4-phenylquinazolin-2-yl)-1,3,4-trihydroquinoxalin-2-one
4-(4-PHENYLQUINAZOLIN-2-YL)-1,3-DIHYDROQUINOXALIN-2-ONE
4-(4-Phenyl-quinazolin-2-yl)-3,4-dihydro-1H-quinoxalin-2-one

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

BAS 00899608 [DBID]
ChemDiv1_002511 [DBID]
MLS000550239 [DBID]
SMR000176276 [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: 1.697
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.20
ACD/KOC (pH 5.5): 2380.39
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.40
ACD/KOC (pH 7.4): 2381.67
Polar Surface Area: 58 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 269.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-013  (Modified Grain method)
    Subcooled liquid VP: 8.31E-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):  0.8849
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7128
   Biowin2 (Non-Linear Model)     :   0.5676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1334  (months      )
   Biowin4 (Primary Survey Model) :   3.2616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1679
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9491
 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):  1.11E-008 Pa (8.31E-011 mm Hg)
  Log Koa (Koawin est  ): 14.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  78.9 
   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 = 111.2921 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 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    :  1.033E+005
      Log Koc:  5.014 

 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 = 2.754 (BCF = 567.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.677E+008  hours   (1.949E+007 days)
    Half-Life from Model Lake : 5.102E+009  hours   (2.126E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0405          2.31         1000       
   Water     10.6            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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