ChemSpider 2D Image | 1-(2-Methyl-6-nitro-4-phenyl-3-quinolinyl)ethanone | C18H14N2O3

1-(2-Methyl-6-nitro-4-phenyl-3-quinolinyl)ethanone

  • Molecular FormulaC18H14N2O3
  • Average mass306.315 Da
  • Monoisotopic mass306.100433 Da
  • ChemSpider ID670007

More details:

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

1-(2-Methyl-6-nitro-4-phenyl-3-chinolinyl)ethanon [German] [ACD/IUPAC Name]
1-(2-Méthyl-6-nitro-4-phényl-3-quinoléinyl)éthanone [French] [ACD/IUPAC Name]
1-(2-Methyl-6-nitro-4-phenyl-3-quinolinyl)ethanone [ACD/IUPAC Name]
1-(2-Methyl-6-nitro-4-phenyl-quinolin-3-yl)-ethanone
Ethanone, 1-(2-methyl-6-nitro-4-phenyl-3-quinolinyl)- [ACD/Index Name]
1-(2-METHYL-6-NITRO-4-PHENYLQUINOLIN-3-YL)ETHAN-1-ONE
1-(2-methyl-6-nitro-4-phenylquinolin-3-yl)ethanone
312750-41-7 [RN]
3-acetyl-2-methyl-6-nitro-4-phenylquinoline

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

BAS 00268489 [DBID]
ZINC00242337 [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: 476.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 753.91
    ACD/KOC (pH 5.5): 3990.91
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 754.62
    ACD/KOC (pH 7.4): 3994.63
    Polar Surface Area: 76 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 241.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  1.936
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-013  atm-m3/mole
   Group Method:   2.87E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -10.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4863
   Biowin2 (Non-Linear Model)     :   0.1271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1614
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7665
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 14.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8320 E-12 cm3/molecule-sec
      Half-Life =     2.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.85E+004
      Log Koc:  4.585 

 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 = 1.503 (BCF = 31.86)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.57E+008  hours   (1.488E+007 days)
    Half-Life from Model Lake : 3.895E+009  hours   (1.623E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00022         53.1         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.31            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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