ChemSpider 2D Image | 1-Hexylnaphthalene | C16H20

1-Hexylnaphthalene

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID148477

More details:






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

1-Hexylnaphtalène [French] [ACD/IUPAC Name]
1-Hexylnaphthalene [ACD/IUPAC Name]
1-Hexylnaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1-hexyl- [ACD/Index Name]
1-N-HEXYLNAPHTHALENE
2876-53-1 [RN]
36511-73-6 [RN]
4126-60-7 [RN]
Hexylnaphthalene
Naphthalene, ar-hexyl-
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 323.3±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.3±0.8 kJ/mol
Flash Point: 156.1±8.3 °C
Index of Refraction: 1.563
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50074.26
ACD/KOC (pH 5.5): 80457.44
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50074.26
ACD/KOC (pH 7.4): 80457.44
Polar Surface Area: 0 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 222.4±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000602  (Modified Grain method)
    MP  (exp database):  -18 deg C
    BP  (exp database):  322 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2025
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-003  atm-m3/mole
   Group Method:   2.45E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.306E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -1.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8096
   Biowin2 (Non-Linear Model)     :   0.9179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2803
   Biowin6 (MITI Non-Linear Model):   0.2404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2471
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0493
     BioHC Half-Life (days)     :  11.2010

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 7.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  3.72E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.000297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3768 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.792E+004
      Log Koc:  4.832 

 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 = 4.052 (BCF = 1.128e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.00245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.835  hours
    Half-Life from Model Lake :      142.2  hours   (5.925 days)

 Removal In Wastewater Treatment:
    Total removal:              92.98  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.98  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           4.25         1000       
   Water     6.06            360          1000       
   Soil      38.9            720          1000       
   Sediment  54.8            3.24e+003    0          
     Persistence Time: 890 hr




                    

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