ChemSpider 2D Image | 2-PHENYLDODECANE | C18H30

2-PHENYLDODECANE

  • Molecular FormulaC18H30
  • Average mass246.431 Da
  • Monoisotopic mass246.234756 Da
  • ChemSpider ID16662

More details:

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

2719-61-1 [RN]
2-Dodecanylbenzene [ACD/IUPAC Name]
2-Dodécanylbenzène [French] [ACD/IUPAC Name]
2-Dodecanylbenzol [German] [ACD/IUPAC Name]
2-PHENYLDODECANE
Benzene, (1-methylundecyl)- [ACD/Index Name]
Dodecan-2-ylbenzene
(1-Methylundecyl)benzene
dodecane, 2-phenyl-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1823 (estimated with error: 55) NIST Spectra mainlib_61130, replib_337067, replib_11899, replib_22913
      1797 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 185 C; CAS no: 2719611; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Lesko, J.; Holotik, S.; Krupcik, J.; Vesely, V., Gas Chromatographic and Mass Spectrometric Analysis of a Commercial Mixture of Phenylalkanes (Detergent Alkylates), J. Chromatogr., 119, 1976, 293-306.) NIST Spectra nist ri
      1813 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 2719611; Active phase: Apiezon; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri

    • Retention Index (Lee):

      304.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 125 0C (15 min) ^ 1 0C/min -> 131 0C ^ 4 0C/min -> 247 0C ^ 8 0C/min -> 280 0C (15 min); CAS no: 2719611; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Peterman, P.H.; Delfino, J.J., Identification of isopropylbiphenyl, alkyl diphenylmethanes, diisopropylnaphthalene, linear alkyl benzenes and other polychlorinated biphenyl replacement compounds in effluents, sediments and fish in the Fox River system, Wisconsin, Biomed. Environ. Mass Spectrom., 19, 1990, 755-770.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1794.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 2719611; Active phase: SF-96; Data type: Normal alkane RI; Authors: Baumann, F.; Straus, A.E.; Johnson, J.F., Boiling points of C10-C15 straight chain alkylbenzene isomers from gas chromatographic retention data, J. Chromatogr., 20, 1965, 1-8.) NIST Spectra nist ri
      1802.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 120 0C ^ 3 0C/min -> 200 0C ^ 30 0C/min -> 300 0C; CAS no: 2719611; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Takada, H.; Ishiwatari, R., Quantification of long-chain alkylbenzenes in environmental samples by silica gel column chromatography and high-resolution gas chromatography, J. Chromatogr., 346, 1985, 281-290.) NIST Spectra nist ri

    • Retention Index (Linear):

      1791 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 2719611; Active phase: DB-1; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) NIST Spectra nist ri
      2036 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; Start time: 4 min; CAS no: 2719611; Active phase: DB-Wax; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T.; Hua, R.L.; Maltby, D., Prediction of retention indexes. IV. Chain branching in alkylbenzene isomers with C10-13 alkyl chains identified in a scintillator solvent, J. Chromatogr., 589, 1992, 231-239.) 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: 323.3±9.0 °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: 145.2±9.1 °C
Index of Refraction: 1.482
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 8.25
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 733802.38
ACD/LogD (pH 7.4): 8.25
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 733802.38
Polar Surface Area: 0 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 288.1±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) =  7.87
    Log Kow (Exper. database match) =  8.19
       Exper. Ref:  Sherblom,PM et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000584  (Modified Grain method)
    Subcooled liquid VP: 0.000814 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):  0.002508
       log Kow used: 8.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-001  atm-m3/mole
   Group Method:   2.74E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.551E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (exp database)
  Log Kaw used:  0.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4559
   Biowin6 (MITI Non-Linear Model):   0.5446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2528
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6247
     BioHC Half-Life (days)     :  42.1362

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.109 Pa (0.000814 mm Hg)
  Log Koa (Koawin est  ): 7.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  6.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000997 
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.000554 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7999 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.114E+005
      Log Koc:  5.325 

 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 = 1.680 (BCF = 47.83)
       log Kow used: 8.19 (expkow database)

 Volatilization from Water:
    Henry LC:  0.274 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.605  hours
    Half-Life from Model Lake :      149.1  hours   (6.214 days)

 Removal In Wastewater Treatment:
    Total removal:              94.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.18  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.426           13           1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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