ChemSpider 2D Image | 1-(4,5-dimethoxy-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline | C18H18N2O5

1-(4,5-dimethoxy-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline

  • Molecular FormulaC18H18N2O5
  • Average mass342.346 Da
  • Monoisotopic mass342.121582 Da
  • ChemSpider ID677762

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

(3,4-Dihydro-2H-quinolin-1-yl)-(4,5-dimethoxy-2-nitro-phenyl)-methanone
1-(4,5-dimethoxy-2-nitrobenzoyl)-1,2,3,4-tetrahydroquinoline
1-(4,5-dimethoxy-2-nitrobenzoyl)-3,4-dihydro-2H-quinoline
3,4-Dihydro-1(2H)-chinolinyl(4,5-dimethoxy-2-nitrophenyl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinoléinyl(4,5-diméthoxy-2-nitrophényl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-1(2H)-quinolinyl(4,5-dimethoxy-2-nitrophenyl)methanone [ACD/IUPAC Name]
3,4-dihydroquinolin-1(2H)-yl(4,5-dimethoxy-2-nitrophenyl)methanone
Methanone, (3,4-dihydro-1(2H)-quinolinyl)(4,5-dimethoxy-2-nitrophenyl)- [ACD/Index Name]
3,4-dihydro-2H-quinolin-1-yl-(4,5-dimethoxy-2-nitrophenyl)methanone
332116-69-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01129198 [DBID]
BIM-0001047.P001 [DBID]
CBMicro_001246 [DBID]
ZINC00263452 [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: 556.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.2±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 91.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.38
    ACD/KOC (pH 5.5): 929.25
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.38
    ACD/KOC (pH 7.4): 929.25
    Polar Surface Area: 85 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 264.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  9.083
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.257E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -11.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8082
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0277  (months      )
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0570
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6834
 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):  1.1E-005 Pa (8.22E-008 mm Hg)
  Log Koa (Koawin est  ): 13.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  22.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5401 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1042
      Log Koc:  3.018 

 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 = 1.545 (BCF = 35.08)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.858E+009  hours   (2.024E+008 days)
    Half-Life from Model Lake : 5.299E+010  hours   (2.208E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       1.78e-005       10.1         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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