ChemSpider 2D Image | 4-(4-Methyl-3-nitrophenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one | C20H16N2O3

4-(4-Methyl-3-nitrophenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one

  • Molecular FormulaC20H16N2O3
  • Average mass332.353 Da
  • Monoisotopic mass332.116089 Da
  • ChemSpider ID2384627

More details:

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

4-(4-Methyl-3-nitrophenyl)-3,4-dihydrobenzo[h]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
4-(4-Méthyl-3-nitrophényl)-3,4-dihydrobenzo[h]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
4-(4-Methyl-3-nitrophenyl)-3,4-dihydrobenzo[h]quinolin-2(1H)-one [ACD/IUPAC Name]
Benzo[h]quinolin-2(1H)-one, 3,4-dihydro-4-(4-methyl-3-nitrophenyl)- [ACD/Index Name]
330557-57-8 [RN]
4-(4-methyl-3-nitrophenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
4-(4-Methyl-3-nitro-phenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
RGKMALREZDAGAS-UHFFFAOYSA-N

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

AG-690/13704329 [DBID]
BAS 01404065 [DBID]
EU-0037536 [DBID]
MLS000560355 [DBID]
SMR000176925 [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: 545.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.6±30.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2246.81
    ACD/KOC (pH 5.5): 8722.61
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2246.84
    ACD/KOC (pH 7.4): 8722.72
    Polar Surface Area: 75 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 255.2±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-009 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):  0.8438
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.042512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6038
   Biowin2 (Non-Linear Model)     :   0.4076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0912  (months      )
   Biowin4 (Primary Survey Model) :   3.3282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2122
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3779
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9414 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.831E+005
      Log Koc:  5.583 

 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 = 2.529 (BCF = 338.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+010  hours   (4.318E+008 days)
    Half-Life from Model Lake :  1.13E+011  hours   (4.71E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000473        3.38         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.92            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement