1,8-bis(dimethylamino)naphthalene C14H18N2 structure – Flashcards

Flashcard maker : Kevin Stewart

Molecular Formula C14H18N2
Average mass 214.306 Da
Density 1.1±0.1 g/cm3
Boiling Point 304.4±22.0 °C at 760 mmHg
Flash Point 128.3±10.2 °C
Molar Refractivity 72.7±0.3 cm3
Polarizability 28.8±0.5 10-24cm3
Surface Tension 44.4±3.0 dyne/cm
Molar Volume 199.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      48 °C TCI B1018
      47-51 °C Alfa Aesar
      45-50 °C Merck Millipore 2627, 818085
      49 °C Jean-Claude Bradley Open Melting Point Dataset 419
      47-51 °C Alfa Aesar L00313
      49-51 °C SynQuest 65915, 3632-1-X3
      49-51 °C (Literature) LabNetwork LN00221713
    • Experimental Boiling Point:

      144-145 °C / 7 mm (325.1397-326.5348 °C / 760 mmHg)
      Alfa Aesar L00313
      144-145 °C / 7 mmHg (325.1397-326.5348 °C / 760 mmHg)
      SynQuest 65915, 3632-1-X3
    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar L00313
      113 °C SynQuest 65915, 3632-1-X3
      230 °C LabNetwork LN00221713
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      48 °C TCI
      48 °C TCI B1018
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-36/37/39-45-60 Alfa Aesar L00313
      34 Alfa Aesar L00313
      8 Alfa Aesar L00313
      Danger Alfa Aesar L00313
      GHS07 Biosynth W-107597
      GHS07; GHS09 Novochemy
      H302; H315; H319; H335 Biosynth W-107597
      H304; H403 Novochemy
      H314 Alfa Aesar L00313
      Harmful/Light Sensitive/Air Sensitive SynQuest 3632-1-X3, 65915
      IRRITANT Alfa Aesar L00313
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L00313
      P261; P305+P351+P338 Biosynth W-107597
      P301+P310; P337+P313 Novochemy
      R22 Novochemy
      Warning Biosynth W-107597
      Warning Novochemy
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L00313
  • Gas Chromatography
    • Retention Index (Kovats):

      1755 (estimated with error: 83) NIST Spectra mainlib_230967, replib_149896

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

Density: 1.1±0.1 g/cm3
Boiling Point: 304.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 128.3±10.2 °C
Index of Refraction: 1.649
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 7.09
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.07
ACD/KOC (pH 7.4): 7.13
Polar Surface Area: 6 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 199.5±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) = 3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 325.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 91.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000115 (Modified Grain method)
 Subcooled liquid VP: 0.000508 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): 36.07
 log Kow used: 3.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 74.833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.33E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.990E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.52 (KowWin est)
 Log Kaw used: -5.265 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.785
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2350
 Biowin2 (Non-Linear Model) : 0.0112
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2160 (months )
 Biowin4 (Primary Survey Model) : 2.9625 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0442
 Biowin6 (MITI Non-Linear Model): 0.0105
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.2045
 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): 0.0677 Pa (0.000508 mm Hg)
 Log Koa (Koawin est ): 8.785
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.43E-005 
 Octanol/air (Koa) model: 0.00015 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0016 
 Mackay model : 0.00353 
 Octanol/air (Koa) model: 0.0118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.626 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00256 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.488E+004
 Log Koc: 4.173 

 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 = 2.014 (BCF = 103.2)
 log Kow used: 3.52 (estimated)

 Volatilization from Water:
 Henry LC: 1.33E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6446 hours (268.6 days)
 Half-Life from Model Lake : 7.044E+004 hours (2935 days)

 Removal In Wastewater Treatment:
 Total removal: 13.50 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.31 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 0.0352 1.25 1000 
 Water 14.2 1.44e+003 1000 
 Soil 84.5 2.88e+003 1000 
 Sediment 1.29 1.3e+004 0 
 Persistence Time: 1.63e+003 hr


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