ChemSpider 2D Image | 2-Phenyltetradecane | C20H34

2-Phenyltetradecane

  • Molecular FormulaC20H34
  • Average mass274.484 Da
  • Monoisotopic mass274.266052 Da
  • ChemSpider ID19439

More details:

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

(1-Methyltridecyl)benzene
2-Phenyltetradecane
2-Tetradecanylbenzene [ACD/IUPAC Name]
2-Tétradécanylbenzène [French] [ACD/IUPAC Name]
2-Tetradecanylbenzol [German] [ACD/IUPAC Name]
Benzene, (1-methyltridecyl)- [ACD/Index Name]
Tetradecan-2-ylbenzene
Tetradecane, 2-phenyl-
4534-59-2 [RN]
Benzene,(1-methyltridecyl)-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2022 (estimated with error: 55) NIST Spectra mainlib_27557

    • Retention Index (Normal Alkane):

      2012 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 4534592; 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
      2006.6 (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: 4534592; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 355.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.7±0.8 kJ/mol
Flash Point: 165.9±9.1 °C
Index of Refraction: 1.481
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 9.39
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3059977.50
ACD/LogD (pH 7.4): 9.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3059977.50
Polar Surface Area: 0 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 321.1±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) =  8.85
    Log Kow (Exper. database match) =  9.29
       Exper. Ref:  Sherblom,PM et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000206 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):  0.0002007
       log Kow used: 9.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00024559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-001  atm-m3/mole
   Group Method:   5.48E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.29  (exp database)
  Log Kaw used:  0.986  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4713
   Biowin6 (MITI Non-Linear Model):   0.5567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3048
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7575
     BioHC Half-Life (days)     :  57.2081

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0275 Pa (0.000206 mm Hg)
  Log Koa (Koawin est  ): 8.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  4.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00393 
       Mackay model           :  0.00866 
       Octanol/air (Koa) model:  0.00394 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6260 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.192E+005
      Log Koc:  5.857 

 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: 9.29 (expkow database)

 Volatilization from Water:
    Henry LC:  0.548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.692  hours
    Half-Life from Model Lake :      157.4  hours   (6.558 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.377           11.3         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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