ChemSpider 2D Image | 1,2,2,4-Tetramethyl-1,2-dihydro-6-quinolinecarbaldehyde | C14H17NO

1,2,2,4-Tetramethyl-1,2-dihydro-6-quinolinecarbaldehyde

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID12955612

More details:

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

1,2,2,4-Tetramethyl-1,2-dihydro-6-chinolincarbaldehyd [German] [ACD/IUPAC Name]
1,2,2,4-Tétraméthyl-1,2-dihydro-6-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
1,2,2,4-Tetramethyl-1,2-dihydro-6-quinolinecarbaldehyde [ACD/IUPAC Name]
1,2,2,4-tetramethyl-1,2-dihydroquinoline-6-carbaldehyde
292819-60-4 [RN]
6-Quinolinecarboxaldehyde, 1,2-dihydro-1,2,2,4-tetramethyl- [ACD/Index Name]
1,2,2,4-Tetramethyl-1,2-dihydro-quinoline-6-carbaldehyde
1,2,2,4-tetramethylquinoline-6-carbaldehyde
AGN-PC-00PCQW
AKOS004120241
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 348.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 130.6±17.3 °C
    Index of Refraction: 1.556
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 210.71
    ACD/KOC (pH 5.5): 1602.87
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 210.72
    ACD/KOC (pH 7.4): 1602.96
    Polar Surface Area: 20 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 208.7±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000137  (Modified Grain method)
    Subcooled liquid VP: 0.000765 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):  32.76
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5405
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4983
   Biowin6 (MITI Non-Linear Model):   0.2849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1285
 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):  0.102 Pa (0.000765 mm Hg)
  Log Koa (Koawin est  ): 8.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E-005 
       Octanol/air (Koa) model:  0.000142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00106 
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.8866 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.7
      Log Koc:  2.361 

 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 = 2.047 (BCF = 111.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5473  hours   (228.1 days)
    Half-Life from Model Lake : 5.983E+004  hours   (2493 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0401          0.922        1000       
   Water     17.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.52            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement