Found 249 results

Search term: MF = 'C_{23}H_{22}N_{2}'

ChemSpider 2D Image | 2'-Allyl-6,6'-dimethyl-1',2'-dihydro-2,3'-biquinoline | C23H22N2

2'-Allyl-6,6'-dimethyl-1',2'-dihydro-2,3'-biquinoline

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID3261112

More details:






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

2,3'-Biquinoline, 1',2'-dihydro-6,6'-dimethyl-2'-(2-propen-1-yl)- [ACD/Index Name]
2'-Allyl-6,6'-dimethyl-1',2'-dihydro-2,3'-bichinolin [German] [ACD/IUPAC Name]
2'-Allyl-6,6'-diméthyl-1',2'-dihydro-2,3'-biquinoléine [French] [ACD/IUPAC Name]
2'-Allyl-6,6'-dimethyl-1',2'-dihydro-2,3'-biquinoline [ACD/IUPAC Name]
2'-Allyl-6,6'-dimethyl-1',2'-dihydro-[2,3']biquinolinyl
6,6'-dimethyl-2'-(prop-2-en-1-yl)-1',2'-dihydro-2,3'-biquinoline
6-methyl-2-(6-methyl-2-prop-2-enyl(3-1,2-dihydroquinolyl))quinoline

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

A2600/0110520 [DBID]
EU-0019362 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.5±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.9±29.8 °C
Index of Refraction: 1.626
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.65
ACD/BCF (pH 5.5): 10799.41
ACD/KOC (pH 5.5): 24914.29
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13971.32
ACD/KOC (pH 7.4): 32231.91
Polar Surface Area: 25 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 296.8±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-007 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):  0.01958
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.168E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -9.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.0847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1931  (months      )
   Biowin4 (Primary Survey Model) :   3.1313  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1814
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1774
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 15.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4852 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   164.999985 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.001 Min
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.495E+006
      Log Koc:  6.175 

 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 = 4.387 (BCF = 2.435e+004)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.778E+007  hours   (3.241E+006 days)
    Half-Life from Model Lake : 8.485E+008  hours   (3.536E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.000258        0.147        1000       
   Water     1.55            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 5.61e+003 hr




                    

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