ChemSpider 2D Image | (3,5-Dinitrophenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone | C25H23N3O5

(3,5-Dinitrophenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC25H23N3O5
  • Average mass445.467 Da
  • Monoisotopic mass445.163757 Da
  • ChemSpider ID2132332

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

(3,5-Dinitrophenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
(3,5-Dinitrophényl)(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
(3,5-Dinitrophenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
(3,5-Dinitro-phenyl)-(2,2,4-trimethyl-4-phenyl-3,4-dihydro-2H-quinolin-1-yl)-methanone
(3,5-dinitrophenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)methanone
Methanone, (3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)(3,5-dinitrophenyl)- [ACD/Index Name]
(3,5-dinitrophenyl)-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)methanone
1-(3,5-dinitrobenzoyl)-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinoline
3,5-dinitrophenyl 2,2,4-trimethyl-4-phenyl(1,2,3,4-tetrahydroquinolyl) ketone
300589-85-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00619825 [DBID]
MLS000561406 [DBID]
SMR000175618 [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: 587.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 309.0±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 123.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 9991.09
    ACD/KOC (pH 5.5): 25381.21
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 9991.09
    ACD/KOC (pH 7.4): 25381.21
    Polar Surface Area: 112 Å2
    Polarizability: 48.8±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 349.0±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-010 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):  0.01224
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -11.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1042
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6069
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1141
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 17.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  4.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1126 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.333E+005
      Log Koc:  5.523 

 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 = 3.559 (BCF = 3624)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.602E+010  hours   (1.084E+009 days)
    Half-Life from Model Lake : 2.838E+011  hours   (1.183E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000629        12.2         1000       
   Water     1.92            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  28              3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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