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

6-Ethoxy-2,2,2',2',4,4'-hexamethyl-1,1',2,2',3,4-hexahydro-4,6'-biquinoline

  • 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]
6-(6-ethoxy-2,2,4-trimethyl-1,3-dihydroquinolin-4-yl)-2,2,4-trimethyl-1H-quinoline
98878-67-2 [RN]
C26H34N2O

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




                    

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