ChemSpider 2D Image | MFCD00039871 | C22H38

MFCD00039871

  • Molecular FormulaC22H38
  • Average mass302.537 Da
  • Monoisotopic mass302.297363 Da
  • ChemSpider ID14357

More details:






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

1459-09-2 [RN]
1-Phenylhexadecane
215-949-8 [EINECS]
Benzene, hexadecyl- [ACD/Index Name]
Hexadecane, 1-phenyl-
Hexadecylbenzene [ACD/IUPAC Name]
Hexadécylbenzène [French] [ACD/IUPAC Name]
Hexadecylbenzol [German] [ACD/IUPAC Name]
MFCD00039871
n-HEXADECYL BENZENE
More...

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

39HL93NE0R [DBID]
UNII:39HL93NE0R [DBID]
UNII-39HL93NE0R [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2285 (estimated with error: 55) NIST Spectra mainlib_114508, replib_14413, replib_27563
      2282 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 210 C; CAS no: 1459092; Active phase: OV-101; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2292.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 40 m; Column type: Capillary; Start T: 210 C; CAS no: 1459092; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2306.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Start T: 210 C; CAS no: 1459092; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2514.7 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 190 C; CAS no: 1459092; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 385.2±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.9±0.8 kJ/mol
Flash Point: 174.0±5.4 °C
Index of Refraction: 1.482
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.65
ACD/LogD (pH 5.5): 10.05
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 7006351.00
ACD/LogD (pH 7.4): 10.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 7006351.00
Polar Surface Area: 0 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 353.3±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) =  9.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    MP  (exp database):  27 deg C
    BP  (exp database):  385 deg C
    VP  (exp database):  3.56E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 3.73E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.11e-005
       log Kow used: 9.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.362e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-001  atm-m3/mole
   Group Method:   1.12E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.91  (KowWin est)
  Log Kaw used:  1.232  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4897
   Biowin6 (MITI Non-Linear Model):   0.5744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4219
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6259
     BioHC Half-Life (days)     :  42.2545

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000497 Pa (3.73E-006 mm Hg)
  Log Koa (Koawin est  ): 8.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00603 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.00927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6796 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.729E+006
      Log Koc:  6.436 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.12 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.776  hours
    Half-Life from Model Lake :      165.2  hours   (6.884 days)

 Removal In Wastewater Treatment:
    Total removal:              94.05  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.337           10           1000       
   Water     3.73            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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