ChemSpider 2D Image | 1-Cyclohexylnaphthalene | C16H18


  • Molecular FormulaC16H18
  • Average mass210.314 Da
  • Monoisotopic mass210.140854 Da
  • ChemSpider ID68912

More details:

Featured data source

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

1-Cyclohexylnaphtalène [French] [ACD/IUPAC Name]
1-Cyclohexylnaphthalene [ACD/IUPAC Name]
1-Cyclohexylnaphthalin [German] [ACD/IUPAC Name]
221-247-2 [EINECS]
Naphthalene, 1-cyclohexyl- [ACD/Index Name]
199122-01-5 [RN]
3042-69-1 [RN]

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

NSC131573 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 346.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.8±0.8 kJ/mol
Flash Point: 174.2±9.4 °C
Index of Refraction: 1.599
Molar Refractivity: 70.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10243.34
ACD/KOC (pH 5.5): 25838.30
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10243.34
ACD/KOC (pH 7.4): 25838.30
Polar Surface Area: 0 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 204.8±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000359 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):  0.2991
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-003  atm-m3/mole
   Group Method:   2.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -1.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7021
   Biowin2 (Non-Linear Model)     :   0.6455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.2210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5134
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7520
     BioHC Half-Life (days)     :  56.4998

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0479 Pa (0.000359 mm Hg)
  Log Koa (Koawin est  ): 7.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  5.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.000442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2455 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 3.909 (BCF = 8112)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.579  hours
    Half-Life from Model Lake :      171.6  hours   (7.148 days)

 Removal In Wastewater Treatment:
    Total removal:              92.16  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.13  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           4.19         1000       
   Water     3.82            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  55.4            8.1e+003     0          
     Persistence Time: 2.13e+003 hr


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