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Search term: MF = 'C_{16}H_{12}N_{2}O_{4}'
ChemSpider 2D Image | 1-Methyl-3-nitro-4-phenoxy-1H-quinolin-2-one | C16H12N2O4

1-Methyl-3-nitro-4-phenoxy-1H-quinolin-2-one

  • Molecular FormulaC16H12N2O4
  • Average mass296.277 Da
  • Monoisotopic mass296.079712 Da
  • ChemSpider ID681361

More details:

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

1-Methyl-3-nitro-4-phenoxy-1H-quinolin-2-one
1-Methyl-3-nitro-4-phenoxy-2(1H)-chinolinon [German] [ACD/IUPAC Name]
1-Méthyl-3-nitro-4-phénoxy-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
1-Methyl-3-nitro-4-phenoxy-2(1H)-quinolinone [ACD/IUPAC Name]
2(1H)-Quinolinone, 1-methyl-3-nitro-4-phenoxy- [ACD/Index Name]
141945-62-2 [RN]
1-methyl-3-nitro-4-phenoxy-carbostyril
1-methyl-3-nitro-4-phenoxyquinolin-2-one
2(1H)-QUINOLINONE,1-METHYL-3-NITRO-4-PHENOXY-
3-nitro-1-methyl-4-phenoxyquinolin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13780141 [DBID]
BAS 01060310 [DBID]
ZINC00271908 [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: 387.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 188.1±27.9 °C
    Index of Refraction: 1.672
    Molar Refractivity: 79.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.07
    ACD/KOC (pH 5.5): 564.83
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.07
    ACD/KOC (pH 7.4): 564.83
    Polar Surface Area: 75 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 211.3±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  29.78
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.66 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.197E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -10.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0766
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2269
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2740
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  4.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5651 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.088 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1233
      Log Koc:  3.091 

 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 = 1.326 (BCF = 21.18)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+009  hours   (7.178E+007 days)
    Half-Life from Model Lake : 1.879E+010  hours   (7.83E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       2.7e-005        5            1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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