ChemSpider 2D Image | 2-Acetyl-6-(dimethylamino)naphthalene | C14H15NO

2-Acetyl-6-(dimethylamino)naphthalene

  • Molecular FormulaC14H15NO
  • Average mass213.275 Da
  • Monoisotopic mass213.115356 Da
  • ChemSpider ID11661765

More details:

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

1-[6-(Dimethylamino)-2-naphthyl]ethanon [German] [ACD/IUPAC Name]
1-[6-(Dimethylamino)-2-naphthyl]ethanone [ACD/IUPAC Name]
1-[6-(Diméthylamino)-2-naphtyl]éthanone [French] [ACD/IUPAC Name]
1-[6-(dimethylamino)naphthalen-2-yl]ethanone
2-Acetyl-6-(dimethylamino)naphthalene
68520-00-3 [RN]
Ethanone, 1-[6-(dimethylamino)-2-naphthalenyl]- [ACD/Index Name]
1-(6-(dimethylamino)naphthalen-2-yl)ethan-1-one
1-(6-(Dimethylamino)naphthalen-2-yl)ethanone
1-(6-Dimethylaminonaphthalen-2-yl)ethanone
More...

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

CCRIS 4693 [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: 373.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 147.9±10.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.24
    ACD/KOC (pH 5.5): 1339.35
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.50
    ACD/KOC (pH 7.4): 1365.76
    Polar Surface Area: 20 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 193.1±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00026 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):  97.06
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  518.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4476
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2298  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4420
 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):  0.0347 Pa (0.00026 mm Hg)
  Log Koa (Koawin est  ): 9.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E-005 
       Octanol/air (Koa) model:  0.000424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00312 
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  0.0328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6316 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): 0.005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1430
      Log Koc:  3.155 

 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 = 0.791 (BCF = 6.179)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.625E+004  hours   (2344 days)
    Half-Life from Model Lake : 6.138E+005  hours   (2.558E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0389          1.27         1000       
   Water     17.2            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.419           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement