ChemSpider 2D Image | 1-(Dimethylamino)naphthalene | C12H13N

1-(Dimethylamino)naphthalene

  • Molecular FormulaC12H13N
  • Average mass171.238 Da
  • Monoisotopic mass171.104797 Da
  • ChemSpider ID6587

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

1-(Dimethylamino)naphthalene
1-Naphthalenamine, N,N-dimethyl- [ACD/Index Name]
86-56-6 [RN]
N,N-Diméthyl-1-naphtalénamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-1-naphthalenamine [ACD/IUPAC Name]
N,N-Dimethyl-1-naphthalinamin [German] [ACD/IUPAC Name]
N,N-Dimethylnaphthalen-1-amine
α-Dimethylaminonaphthalene
[86-56-6]
1-Dimethylaminonaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1424075 [DBID]
D4011_SIAL [DBID]
NSC 8713 [DBID]
NSC8713 [DBID]
ZINC01648196 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 500 mg kg-1, IPR-MUS LD50 75 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38-51/53 Alfa Aesar 36438
      23-26-36/37-57-60 Alfa Aesar 36438
      9 Alfa Aesar 36438
      GHS07 Biosynth W-104062
      H302; H315; H319; H335 Biosynth W-104062
      H302-H315-H319-H335-H411 Alfa Aesar 36438
      P261; P305+P351+P338 Biosynth W-104062
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 36438
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 36438
      Warning Biosynth W-104062
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 36438
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 268.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 106.7±11.7 °C
Index of Refraction: 1.643
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 228.52
ACD/KOC (pH 5.5): 1533.14
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 326.03
ACD/KOC (pH 7.4): 2187.36
Polar Surface Area: 3 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 161.5±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) =  3.35
    Log Kow (Exper. database match) =  3.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00495  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  280 @ 711 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.32
       log Kow used: 3.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (exp database)
  Log Kaw used:  -3.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4608
   Biowin2 (Non-Linear Model)     :   0.1617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1762
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0659
 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):  0.66 Pa (0.00495 mm Hg)
  Log Koa (Koawin est  ): 6.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-006 
       Octanol/air (Koa) model:  2.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000164 
       Mackay model           :  0.000364 
       Octanol/air (Koa) model:  0.000166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5228
      Log Koc:  3.718 

 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 = 1.964 (BCF = 92.09)
       log Kow used: 3.46 (expkow database)

 Volatilization from Water:
    Henry LC:  8.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      92.98  hours   (3.874 days)
    Half-Life from Model Lake :       1124  hours   (46.84 days)

 Removal In Wastewater Treatment:
    Total removal:              12.54  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.95  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0607          1.27         1000       
   Water     17.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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