ChemSpider 2D Image | Parahexyl | C22H32O2

Parahexyl

  • Molecular FormulaC22H32O2
  • Average mass328.488 Da
  • Monoisotopic mass328.240234 Da
  • ChemSpider ID8031

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Parahexyl [Wiki]
117-51-1 [RN]
1-Hydroxy-3-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-dibenzo[b,d]pyran
3-Hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
3-Hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
3-Hexyl-6,6,9-triméthyl-7,8,9,10-tétrahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
3-Hexyl-7,8,9,10-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol
6H-Dibenzo[b,d]pyran-1-ol, 3-hexyl-7,8,9,10-tetrahydro-6,6,9-trimethyl- [ACD/Index Name]
synhexyl
1-Hydroxy-3-n-hexyl-6,6,9-trimethyl-7,8,9,10-tetrahydro-6-dibenzopyran
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

450N174F9W [DBID]
UNII:450N174F9W [DBID]
BRN 0091274 [DBID]
DEA No. 7374 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2603 (estimated with error: 89) NIST Spectra mainlib_120289
    • Retention Index (Normal Alkane):

      2616 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 117511; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 189.3±23.0 °C
Index of Refraction: 1.554
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.99
ACD/LogD (pH 5.5): 7.93
ACD/BCF (pH 5.5): 632320.38
ACD/KOC (pH 5.5): 494173.69
ACD/LogD (pH 7.4): 7.93
ACD/BCF (pH 7.4): 631565.50
ACD/KOC (pH 7.4): 493583.69
Polar Surface Area: 29 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 310.4±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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 4.81E-007 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):  0.003037
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098223 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -5.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8180
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2936
   Biowin6 (MITI Non-Linear Model):   0.0948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4047
 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):  6.41E-005 Pa (4.81E-007 mm Hg)
  Log Koa (Koawin est  ): 13.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  5.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.6091 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.724 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+006
      Log Koc:  6.052 

 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 = 3.141 (BCF = 1382)
       log Kow used: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5897  hours   (245.7 days)
    Half-Life from Model Lake : 6.448E+004  hours   (2687 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00342         0.223        1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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