ChemSpider 2D Image | 6-Ethoxy-2,2,2',2',4,4'-hexamethyl-1,1',2,2',3,4-hexahydro-4,6'-biquinoline | C26H34N2O


  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID4159626

More details:

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

4,6'-Biquinoline, 6-ethoxy-1,1',2,2',3,4-hexahydro-2,2,2',2',4,4'-hexamethyl- [ACD/Index Name]
6-Ethoxy-2,2,2',2',4,4'-hexamethyl-1,1',2,2',3,4-hexahydro-4,6'-bichinolin [German] [ACD/IUPAC Name]
6-Éthoxy-2,2,2',2',4,4'-hexaméthyl-1,1',2,2',3,4-hexahydro-4,6'-biquinoléine [French] [ACD/IUPAC Name]
6-Ethoxy-2,2,2',2',4,4'-hexamethyl-1,1',2,2',3,4-hexahydro-4,6'-biquinoline [ACD/IUPAC Name]
98878-67-2 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 525.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 231.0±19.6 °C
    Index of Refraction: 1.537
    Molar Refractivity: 120.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.77
    ACD/LogD (pH 5.5): 5.97
    ACD/BCF (pH 5.5): 14935.43
    ACD/KOC (pH 5.5): 23807.08
    ACD/LogD (pH 7.4): 6.49
    ACD/BCF (pH 7.4): 49966.34
    ACD/KOC (pH 7.4): 79646.37
    Polar Surface Area: 33 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 386.4±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) =  5.77
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.17  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.37E-010  (Modified Grain method)
        Subcooled liquid VP: 6.11E-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):  0.4248
           log Kow used: 5.77 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3584 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.84E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.916E-010 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.77  (KowWin est)
      Log Kaw used:  -7.935  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.705
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4175
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5805  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7491  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2485
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7558
     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):  8.15E-006 Pa (6.11E-008 mm Hg)
      Log Koa (Koawin est  ): 13.705
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.368 
           Octanol/air (Koa) model:  12.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.93 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  0.999 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 432.7141 E-12 cm3/molecule-sec
          Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.797 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    17.875000 E-17 cm3/molecule-sec
          Half-Life =     0.064 Days (at 7E11 mol/cm3)
          Half-Life =      1.539 Hrs
       Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.534E+005
          Log Koc:  5.186 
     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 = 3.740 (BCF = 5493)
           log Kow used: 5.77 (estimated)
     Volatilization from Water:
        Henry LC:  2.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.074E+006  hours   (1.698E+005 days)
        Half-Life from Model Lake : 4.445E+007  hours   (1.852E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              90.87  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    90.11  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       0.0018          0.428        1000       
       Water     1.9             4.32e+003    1000       
       Soil      55.4            8.64e+003    1000       
       Sediment  42.7            3.89e+004    0          
         Persistence Time: 8.92e+003 hr

    Click to predict properties on the Chemicalize site