ChemSpider 2D Image | 2-Heptanylbenzene | C13H20

2-Heptanylbenzene

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID121107

More details:






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

2-Heptanylbenzene [ACD/IUPAC Name]
2-Heptanylbenzène [French] [ACD/IUPAC Name]
2-Heptanylbenzol [German] [ACD/IUPAC Name]
Benzene, (1-methylhexyl)- [ACD/Index Name]
Heptan-2-ylbenzene
Heptane, 2-phenyl-
(1-Methylhexyl)benzene
2132-84-5 [RN]

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1326 (estimated with error: 55) NIST Spectra mainlib_60571
      1300 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 2132845; 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
      1320 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 2132845; 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 (Normal Alkane):

      1354 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 225 C; End time: 30 min; Start time: 0.1 min; CAS no: 2132845; Active phase: OV-101; Data type: Normal alkane RI; Authors: Stern, D.J.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Lundin, R.E.; Benson, M.E., Crude oleic acid volatiles, J. Agric. Food Chem., 33(2), 1985, 180-184.) NIST Spectra nist ri
      1281 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2132845; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Papazova, D.I.; Pankova, M.C., Identification of individual aromatic hydrocarbons in kerosene fraction (b.p. 150-250 ), J. Chromatogr., 105, 1975, 411-414.) 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: 233.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.1±0.8 kJ/mol
Flash Point: 87.2±8.5 °C
Index of Refraction: 1.486
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10274.06
ACD/KOC (pH 5.5): 25893.70
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10274.06
ACD/KOC (pH 7.4): 25893.70
Polar Surface Area: 0 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 205.5±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0545  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.367
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-002  atm-m3/mole
   Group Method:   4.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  0.123  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0551  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7988  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.5140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1228
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2926
     BioHC Half-Life (days)     :  19.6178

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.93 Pa (0.052 mm Hg)
  Log Koa (Koawin est  ): 5.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-007 
       Octanol/air (Koa) model:  4.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-005 
       Mackay model           :  3.46E-005 
       Octanol/air (Koa) model:  3.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7347 E-12 cm3/molecule-sec
      Half-Life =     0.840 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9907
      Log Koc:  3.996 

 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 = 3.468 (BCF = 2940)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.371  hours
    Half-Life from Model Lake :      126.3  hours   (5.262 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.72  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    62.56  percent
    Total to Air:               33.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.99            20.2         1000       
   Water     10.8            360          1000       
   Soil      58.6            720          1000       
   Sediment  28.7            3.24e+003    0          
     Persistence Time: 547 hr




                    

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