ChemSpider 2D Image | 2,2,4-Trimethyl-1-(4-nitrobenzyl)-4-phenyl-1,2,3,4-tetrahydroquinoline | C25H26N2O2

2,2,4-Trimethyl-1-(4-nitrobenzyl)-4-phenyl-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC25H26N2O2
  • Average mass386.486 Da
  • Monoisotopic mass386.199432 Da
  • ChemSpider ID2120608

More details:

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

2,2,4-Trimethyl-1-(4-nitrobenzyl)-4-phenyl-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
2,2,4-Triméthyl-1-(4-nitrobenzyl)-4-phényl-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
2,2,4-Trimethyl-1-(4-nitrobenzyl)-4-phenyl-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
2,2,4-Trimethyl-1-(4-nitro-benzyl)-4-phenyl-1,2,3,4-tetrahydro-quinoline
Quinoline, 1,2,3,4-tetrahydro-2,2,4-trimethyl-1-[(4-nitrophenyl)methyl]-4-phenyl- [ACD/Index Name]
(4R)-2,2,4-trimethyl-1-[(4-nitrophenyl)methyl]-4-phenyl-3H-quinoline
1-{4-nitrobenzyl}-2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinoline
2,2,4-trimethyl-1-[(4-nitrophenyl)methyl]-4-phenyl-3H-quinoline
302903-93-1 [RN]
AC1MDWAQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36596048 [DBID]
BAS 00388455 [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: 534.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.92
    ACD/LogD (pH 5.5): 6.37
    ACD/BCF (pH 5.5): 39831.34
    ACD/KOC (pH 5.5): 66658.04
    ACD/LogD (pH 7.4): 6.40
    ACD/BCF (pH 7.4): 43344.39
    ACD/KOC (pH 7.4): 72537.14
    Polar Surface Area: 49 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 338.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-018  (Modified Grain method)
    Subcooled liquid VP: 3.31E-015 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):  1.12
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -16.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1180
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6858  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6987  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3275
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7334
 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):  4.41E-013 Pa (3.31E-015 mm Hg)
  Log Koa (Koawin est  ): 20.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+006 
       Octanol/air (Koa) model:  8.39E+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 = 191.7494 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  8.733E+006
      Log Koc:  6.941 

 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 = 2.468 (BCF = 294)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.251E+015  hours   (5.214E+013 days)
    Half-Life from Model Lake : 1.365E+016  hours   (5.688E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000789        1.34         1000       
   Water     4.08            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.34            3.89e+004    0          
     Persistence Time: 7.84e+003 hr

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