ChemSpider 2D Image | 1,2,3,4,5,8-Hexahydronaphthalene | C10H14

1,2,3,4,5,8-Hexahydronaphthalene

  • Molecular FormulaC10H14
  • Average mass134.218 Da
  • Monoisotopic mass134.109543 Da
  • ChemSpider ID125321

More details:

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

1,2,3,4,5,8-Hexahydronaphtalène [French] [ACD/IUPAC Name]
1,2,3,4,5,8-Hexahydronaphthalene [ACD/IUPAC Name]
1,2,3,4,5,8-Hexahydronaphthalin [German] [ACD/IUPAC Name]
36231-13-7 [RN]
Naphthalene, 1,2,3,4,5,8-hexahydro- [ACD/Index Name]
1,2,3,4,5,8-HEXAHYDRO-NAPHTHALENE

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1122 (estimated with error: 39) NIST Spectra mainlib_113559

    • Retention Index (Linear):

      1147 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>210C =>40C/min =>240C (4min); CAS no: 36231137; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 20, 2006, 2823-2836.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 209.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.8±0.8 kJ/mol
Flash Point: 59.2±15.2 °C
Index of Refraction: 1.524
Molar Refractivity: 43.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 452.03
ACD/KOC (pH 5.5): 2768.05
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.03
ACD/KOC (pH 7.4): 2768.05
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 142.7±5.0 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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.711  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.544
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.5317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0310
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5908
     BioHC Half-Life (days)     :  38.9751

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  86.8 Pa (0.651 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-006 
       Mackay model           :  2.76E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.3498 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 2.485 (BCF = 305.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.0166 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.223  hours
    Half-Life from Model Lake :      110.5  hours   (4.604 days)

 Removal In Wastewater Treatment:
    Total removal:              89.28  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    23.85  percent
    Total to Air:               65.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           1.02         1000       
   Water     20.5            360          1000       
   Soil      75.7            720          1000       
   Sediment  3.54            3.24e+003    0          
     Persistence Time: 301 hr

Click to predict properties on the Chemicalize site


Advertisement