ChemSpider 2D Image | 2-(Dimethylamino)-3-quinolinecarbaldehyde | C12H12N2O

2-(Dimethylamino)-3-quinolinecarbaldehyde

  • Molecular FormulaC12H12N2O
  • Average mass200.236 Da
  • Monoisotopic mass200.094955 Da
  • ChemSpider ID917616

More details:

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

2-(Dimethylamino)-3-chinolincarbaldehyd [German] [ACD/IUPAC Name]
2-(Diméthylamino)-3-quinoléinecarbaldéhyde [French] [ACD/IUPAC Name]
2-(Dimethylamino)-3-quinolinecarbaldehyde [ACD/IUPAC Name]
2-(dimethylamino)quinoline-3-carbaldehyde
3-Quinolinecarboxaldehyde, 2-(dimethylamino)- [ACD/Index Name]
728035-61-8 [RN]
MFCD06010203 [MDL number]
[728035-61-8] [RN]
2-(Dimethylamino)-3-quinoline carbaldehyde
2-(Dimethylamino)quinoline-3-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3878/0164826 [DBID]
BAS 04912757 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 366.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.5±23.7 °C
    Index of Refraction: 1.685
    Molar Refractivity: 63.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 28.11
    ACD/KOC (pH 5.5): 331.63
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.65
    ACD/KOC (pH 7.4): 526.73
    Polar Surface Area: 33 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 166.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000252 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):  224.6
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.493E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7316
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5242  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4849
   Biowin6 (MITI Non-Linear Model):   0.3293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7525
 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):  0.0336 Pa (0.000252 mm Hg)
  Log Koa (Koawin est  ): 11.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-005 
       Octanol/air (Koa) model:  0.105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00321 
       Mackay model           :  0.00709 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9791 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1032
      Log Koc:  3.014 

 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 = 1.363 (BCF = 23.08)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.035E+007  hours   (1.264E+006 days)
    Half-Life from Model Lake : 3.311E+008  hours   (1.379E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.000219        2.49         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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