ChemSpider 2D Image | 6-DIMETHYLAMINOQUINALDINE | C12H14N2

6-DIMETHYLAMINOQUINALDINE

  • Molecular FormulaC12H14N2
  • Average mass186.253 Da
  • Monoisotopic mass186.115692 Da
  • ChemSpider ID60091

More details:

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

202-207-3 [EINECS]
6-(Dimethylamino)-2-methylquinoline
6-(Dimethylamino)quinaldine
6-DIMETHYLAMINOQUINALDINE
6-Quinolinamine, N,N,2-trimethyl- [ACD/Index Name]
92-99-9 [RN]
MFCD00089173 [MDL number]
N,N,2-Trimethyl-6-chinolinamin [German] [ACD/IUPAC Name]
N,N,2-Triméthyl-6-quinoléinamine [French] [ACD/IUPAC Name]
N,N,2-Trimethyl-6-quinolinamine [ACD/IUPAC Name]
More...

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

NSC 9357 [DBID]
NSC9357 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 319.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 147.2±23.7 °C
Index of Refraction: 1.636
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 7.01
ACD/KOC (pH 5.5): 64.64
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 90.06
ACD/KOC (pH 7.4): 830.64
Polar Surface Area: 16 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 171.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000129  (Modified Grain method)
    MP  (exp database):  101 deg C
    BP  (exp database):  319 deg C
    Subcooled liquid VP: 0.000708 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):  182.5
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8256.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.2172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1566
   Biowin6 (MITI Non-Linear Model):   0.0604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2468
 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):  0.0944 Pa (0.000708 mm Hg)
  Log Koa (Koawin est  ): 9.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-005 
       Octanol/air (Koa) model:  0.000368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00115 
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  0.0286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8295
      Log Koc:  3.919 

 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 = 1.508 (BCF = 32.21)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.604E+004  hours   (2752 days)
    Half-Life from Model Lake : 7.205E+005  hours   (3.002E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0364          1.27         1000       
   Water     17.6            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.301           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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