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ChemSpider 2D Image | 6,6'-(2,2-Propanediyl)bis(2,2,4-trimethyl-1,2-dihydroquinoline) | C27H34N2

6,6'-(2,2-Propanediyl)bis(2,2,4-trimethyl-1,2-dihydroquinoline)

  • Molecular FormulaC27H34N2
  • Average mass386.572 Da
  • Monoisotopic mass386.272186 Da
  • ChemSpider ID114433

More details:






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

6,6'-(2,2-Propandiyl)bis(2,2,4-trimethyl-1,2-dihydrochinolin) [German] [ACD/IUPAC Name]
6,6'-(2,2-Propanediyl)bis(2,2,4-triméthyl-1,2-dihydroquinoléine) [French] [ACD/IUPAC Name]
6,6'-(2,2-Propanediyl)bis(2,2,4-trimethyl-1,2-dihydroquinoline) [ACD/IUPAC Name]
Quinoline, 6,6'-(1-methylethylidene)bis[1,2-dihydro-2,2,4-trimethyl- [ACD/Index Name]
120509-24-2 [RN]
2,2-Di-(2',2',4'-trimethyl-1',2'-dihydroquinoline)propane
Duokvin
Quinoline,6,6'-(1-methylethylidene)bis[1,2-dihydro-2,2,4-trimethyl-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 516.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 305.9±21.9 °C
Index of Refraction: 1.546
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.09
ACD/BCF (pH 5.5): 140189.86
ACD/KOC (pH 5.5): 162695.75
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 157070.63
ACD/KOC (pH 7.4): 182286.53
Polar Surface Area: 24 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 387.8±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-010  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  0.002516
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -7.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4558
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6129  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4855
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0784
 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):  7.09E-006 Pa (5.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  360 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.3011 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.386 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.147E+006
      Log Koc:  6.712 

 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 = 4.505 (BCF = 3.197e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.156E+006  hours   (1.732E+005 days)
    Half-Life from Model Lake : 4.534E+007  hours   (1.889E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0016          0.488        1000       
   Water     0.76            4.32e+003    1000       
   Soil      43.5            8.64e+003    1000       
   Sediment  55.7            3.89e+004    0          
     Persistence Time: 1.14e+004 hr




                    

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