ChemSpider 2D Image | Retene | C18H18

Retene

  • Molecular FormulaC18H18
  • Average mass234.335 Da
  • Monoisotopic mass234.140854 Da
  • ChemSpider ID9805

More details:



Featured data source



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

0W2D2E1P9Q
1-methyl-7-(propan-2-yl)phenanthrene
207-597-9 [EINECS]
483-65-8 [RN]
7-Isopropyl-1-methylphenanthren [German] [ACD/IUPAC Name]
7-Isopropyl-1-methylphenanthrene [ACD/IUPAC Name]
7-Isopropyl-1-méthylphénanthrène [French] [ACD/IUPAC Name]
Phenanthrene, 1-methyl-7- (1-methylethyl)-
Phenanthrene, 1-methyl-7-(1-methylethyl)- [ACD/Index Name]
phenanthrene, 1-methyl-7-isopropyl-
More...

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

393959_ALDRICH [DBID]
AI3-00840 [DBID]
CCRIS 3180 [DBID]
NCI-C55390 [DBID]
NSC 26317 [DBID]
NSC26317 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      beige flakes Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2144 (estimated with error: 55) NIST Spectra mainlib_27675, replib_243807, replib_291145, replib_293170
    • Retention Index (Lee):

      358.22 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 300 C; CAS no: 483658; Active phase: HP-1MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bastow, T.P.; Singh, R.K.; van Aarssen, B.G.K.; Alexander, R.; Kagi, R.I., 2-Methylretene in sedimentary material: a new higher plant biomarker, Org. Geochem., 32, 2001, 1211-1217.) NIST Spectra nist ri
      368.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 483658; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      367.31 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 483658; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      355.93 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 300 C; CAS no: 483658; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bastow, T.P.; Singh, R.K.; van Aarssen, B.G.K.; Alexander, R.; Kagi, R.I., 2-Methylretene in sedimentary material: a new higher plant biomarker, Org. Geochem., 32, 2001, 1211-1217.) NIST Spectra nist ri
      368.22 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min); CAS no: 483658; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W., Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry, Chromatographia, 46(11/12), 1997, 655-663.) NIST Spectra nist ri
      365.96 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 483658; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      368.67 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 483658; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 483658; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2220.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min); CAS no: 483658; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W., Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry, Chromatographia, 46(11/12), 1997, 655-663.) NIST Spectra nist ri
    • Retention Index (Linear):

      2176 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 483658; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 392.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 61.7±0.8 kJ/mol
Flash Point: 177.8±13.7 °C
Index of Refraction: 1.642
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19313.86
ACD/KOC (pH 5.5): 40682.88
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19313.86
ACD/KOC (pH 7.4): 40682.88
Polar Surface Area: 0 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 224.0±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-006  (Modified Grain method)
    MP  (exp database):  101 deg C
    BP  (exp database):  390 deg C
    Subcooled liquid VP: 1.45E-005 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):  0.00848
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-004  atm-m3/mole
   Group Method:   6.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.599E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -2.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7453
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1132
   Biowin6 (MITI Non-Linear Model):   0.0648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5396
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7483
     BioHC Half-Life (days)     :  56.0186

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00193 Pa (1.45E-005 mm Hg)
  Log Koa (Koawin est  ): 8.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.000122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0531 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.00968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7052 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.701E+005
      Log Koc:  5.231 

 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 = 4.188 (BCF = 1.542e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.81  hours
    Half-Life from Model Lake :      300.8  hours   (12.54 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           6.16         1000       
   Water     2.92            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.67e+003 hr




                    

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