ChemSpider 2D Image | 3-(4-Methoxy-2-nitrophenyl)-2-methyl-4(3H)-quinazolinone | C16H13N3O4

3-(4-Methoxy-2-nitrophenyl)-2-methyl-4(3H)-quinazolinone

  • Molecular FormulaC16H13N3O4
  • Average mass311.292 Da
  • Monoisotopic mass311.090607 Da
  • ChemSpider ID659474

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

3-(4-Methoxy-2-nitro-phenyl)-2-methyl-3H-quinazolin-4-one
3-(4-Methoxy-2-nitrophenyl)-2-methyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Methoxy-2-nitrophenyl)-2-methyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Méthoxy-2-nitrophényl)-2-méthyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Methoxy-2-nitrophenyl)-2-methylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(4-methoxy-2-nitrophenyl)-2-methyl- [ACD/Index Name]
2-Methyl-3-(2-nitro-4-methoxyphenyl)-chinazolon-4 [German]
3-(4-methoxy-2-nitrophenyl)-2-methylquinazolin-4-one
3244-79-9 [RN]
AC1LFI1O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00012296 [DBID]
ZINC00207354 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 526.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 272.0±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 83.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.49
    ACD/KOC (pH 5.5): 373.02
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.49
    ACD/KOC (pH 7.4): 373.05
    Polar Surface Area: 88 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 227.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-010  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  3.087
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.291E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6364
   Biowin2 (Non-Linear Model)     :   0.7348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0214
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5950
 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):  1.02E-005 Pa (7.67E-008 mm Hg)
  Log Koa (Koawin est  ): 12.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  2.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4581 E-12 cm3/molecule-sec
      Half-Life =     3.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1286
      Log Koc:  3.109 

 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 = 2.134 (BCF = 136.2)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.07E+007  hours   (3.363E+006 days)
    Half-Life from Model Lake : 8.804E+008  hours   (3.668E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00101         74.2         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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