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ChemSpider 2D Image | 2-Methyl-3-(4-nitrophenyl)-4(3H)-quinazolinone | C15H11N3O3

2-Methyl-3-(4-nitrophenyl)-4(3H)-quinazolinone

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID57326

More details:






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

2-Methyl-3-(4-nitro-phenyl)-3H-quinazolin-4-one
2-Methyl-3-(4-nitrophenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Methyl-3-(4-nitrophenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Méthyl-3-(4-nitrophényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-{4-nitrophenyl}-2-methyl-4(3H)-quinazolinone
4(3H)-Quinazolinone, 2-methyl-3-(4-nitrophenyl)- [ACD/Index Name]
1788-96-1 [RN]
2-methyl-3-(4-nitrophenyl)-3-hydroquinazolin-4-one
GNF-PF-1297

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

BAS 00012310 [DBID]
BIM-0008964.P001 [DBID]
CBMicro_009015 [DBID]
NSC400974 [DBID]
ZINC00281731 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.2±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.7±29.3 °C
Index of Refraction: 1.675
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.90
ACD/KOC (pH 5.5): 357.45
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.90
ACD/KOC (pH 7.4): 357.46
Polar Surface Area: 78 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 205.8±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-009  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  5.409
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.503E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -9.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5187
   Biowin2 (Non-Linear Model)     :   0.3095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1195
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7889
 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):  4E-005 Pa (3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  2.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.73 
       Mackay model           :  0.857 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8380 E-12 cm3/molecule-sec
      Half-Life =     3.769 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1769
      Log Koc:  3.248 

 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 = 2.072 (BCF = 118)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.969E+007  hours   (4.154E+006 days)
    Half-Life from Model Lake : 1.087E+009  hours   (4.531E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000349        90.5         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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