ChemSpider 2D Image | 1,8-bis(dimethylamino)naphthalene | C14H18N2

1,8-bis(dimethylamino)naphthalene

  • Molecular FormulaC14H18N2
  • Average mass214.306 Da
  • Monoisotopic mass214.147003 Da
  • ChemSpider ID80012

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

1,8-bis(dimethylamino)naphthalene [Wiki]
1,8-bis(dimethyl-amino)naphthalene
1,8-bis-(dimethylamino)naphthalene
1,8-Naphthalenediamine, N,N,N',N'-tetramethyl-
1,8-Naphthalenediamine, N1,N1,N8,N8-tetramethyl- [ACD/Index Name]
1-Ethyl-3-methylimidazolium hexafluorophosphate
20734-58-1 [RN]
244-001-6 [EINECS]
N,N,N',N'-Tétraméthyl-1,8-naphtalènediamine [French] [ACD/IUPAC Name]
N,N,N',N'-Tetramethyl-1,8-naphthalene diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14795_FLUKA [DBID]
158496_ALDRICH [DBID]
AI3-62472 [DBID]
Maybridge1_002116 [DBID]
ZINC00056476 [DBID]

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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