ChemSpider 2D Image | 2,4-diethyl-2,7-dimethyl-1-[(4-nitrophenyl)methyl]quinoline | C22H26N2O2

2,4-diethyl-2,7-dimethyl-1-[(4-nitrophenyl)methyl]quinoline

  • Molecular FormulaC22H26N2O2
  • Average mass350.454 Da
  • Monoisotopic mass350.199432 Da
  • ChemSpider ID2117087

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

2,4-Diethyl-2,7-dimethyl-1-(4-nitrobenzyl)-1,2-dihydrochinolin [German] [ACD/IUPAC Name]
2,4-Diéthyl-2,7-diméthyl-1-(4-nitrobenzyl)-1,2-dihydroquinoléine [French] [ACD/IUPAC Name]
2,4-Diethyl-2,7-dimethyl-1-(4-nitrobenzyl)-1,2-dihydroquinoline [ACD/IUPAC Name]
2,4-Diethyl-2,7-dimethyl-1-(4-nitro-benzyl)-1,2-dihydro-quinoline
2,4-diethyl-2,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2-dihydroquinoline
2,4-diethyl-2,7-dimethyl-1-[(4-nitrophenyl)methyl]quinoline
Quinoline, 2,4-diethyl-1,2-dihydro-2,7-dimethyl-1-[(4-nitrophenyl)methyl]- [ACD/Index Name]
(2S)-2,4-diethyl-2,7-dimethyl-1-[(4-nitrophenyl)methyl]quinoline
2,4-diethyl-1-{4-nitrobenzyl}-2,7-dimethyl-1,2-dihydroquinoline
299419-19-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33251026 [DBID]
BAS 00126894 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 507.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.9±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.84
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20490.36
    ACD/KOC (pH 5.5): 42335.13
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20670.23
    ACD/KOC (pH 7.4): 42706.75
    Polar Surface Area: 49 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 318.6±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-016  (Modified Grain method)
    Subcooled liquid VP: 5.89E-014 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):  1.051
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01451 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.028E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2457
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8807  (months      )
   Biowin4 (Primary Survey Model) :   2.8307  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2104
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3181
 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):  7.85E-012 Pa (5.89E-014 mm Hg)
  Log Koa (Koawin est  ): 19.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E+005 
       Octanol/air (Koa) model:  1.4E+007 
   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 = 298.3069 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.816 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  1.505E+006
      Log Koc:  6.178 

 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 = 2.692 (BCF = 491.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+014  hours   (4.235E+012 days)
    Half-Life from Model Lake : 1.109E+015  hours   (4.62E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00123         0.603        1000       
   Water     8.22            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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