ChemSpider 2D Image | MFCD02683537 | C14H16

MFCD02683537

  • Molecular FormulaC14H16
  • Average mass184.277 Da
  • Monoisotopic mass184.125198 Da
  • ChemSpider ID2284949

More details:

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

2,6-Diéthylnaphtalène [French] [ACD/IUPAC Name]
2,6-Diethylnaphthalene [ACD/IUPAC Name]
2,6-Diethylnaphthalin [German] [ACD/IUPAC Name]
59919-41-4 [RN]
MFCD02683537
Naphthalene, 2,6-diethyl- [ACD/Index Name]
"2,6-DIETHYLNAPHTHALENE"
2 6-Diethylnaphthalene97
2,6 diethyl naphthalene
26-DIETHYLNAPHTHALENE97

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

525456_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 294.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.3±0.8 kJ/mol
Flash Point: 133.8±9.7 °C
Index of Refraction: 1.583
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3205.19
ACD/KOC (pH 5.5): 11248.24
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3205.19
ACD/KOC (pH 7.4): 11248.24
Polar Surface Area: 0 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 189.2±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00216 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):  1.738
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-003  atm-m3/mole
   Group Method:   1.02E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -1.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.8243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1026
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1392
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8222
     BioHC Half-Life (days)     :   6.6411

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 6.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  9.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  7.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5929 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.799E+004
      Log Koc:  4.255 

 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 = 3.339 (BCF = 2184)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.164  hours
    Half-Life from Model Lake :      137.4  hours   (5.727 days)

 Removal In Wastewater Treatment:
    Total removal:              85.51  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    80.83  percent
    Total to Air:                4.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           3.8          1000       
   Water     6.59            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  25.6            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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