ChemSpider 2D Image | 9,10-DIMETHYLPHENANTHRENE | C16H14

9,10-DIMETHYLPHENANTHRENE

  • Molecular FormulaC16H14
  • Average mass206.282 Da
  • Monoisotopic mass206.109543 Da
  • ChemSpider ID62277

More details:

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

604-83-1 [RN]
9,10-Dimethylphenanthren [German] [ACD/IUPAC Name]
9,10-DIMETHYLPHENANTHRENE [ACD/IUPAC Name]
9,10-Diméthylphénanthrène [French] [ACD/IUPAC Name]
Phenanthrene, 9,10-dimethyl- [ACD/Index Name]
"9,10-DIMETHYLPHENANTHRENE"
9,10-Dimethyl-phenanthrene
9,10-DMP
9,10-Phenanthraquinodimethane

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2009 (estimated with error: 55) NIST Spectra mainlib_9367

    • Retention Index (Lee):

      347.9 (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: 604831; 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
      348.52 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 120 C; End T: 270 C; Start time: 2 min; CAS no: 604831; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.13 um; Data type: Lee RI; Authors: Garrigues, P.; Parlanti, E.; Radke, M.; Bellocq, J.; Willsch, H.; Ewald, M., Identification of alkylphenanthrenes in shale oil and coal by liquid and capillary gas chromatography and high-resolution spectrofluorimetry (Shpol'skii effect), J. Chromatogr., 395, 1987, 217-228.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2091.9 (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: 604831; 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 374.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.7±0.8 kJ/mol
Flash Point: 170.9±13.7 °C
Index of Refraction: 1.676
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6749.57
ACD/KOC (pH 5.5): 19168.45
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6749.57
ACD/KOC (pH 7.4): 19168.45
Polar Surface Area: 0 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 190.2±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-006  (Modified Grain method)
    MP  (exp database):  144 deg C
    Subcooled liquid VP: 0.000122 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):  0.07133
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-005  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.888E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -2.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7587
   Biowin2 (Non-Linear Model)     :   0.7744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.1354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5827
     BioHC Half-Life (days)     :  38.2603

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0163 Pa (0.000122 mm Hg)
  Log Koa (Koawin est  ): 8.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  2.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00662 
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  0.00211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8749 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 3.488 (BCF = 3080)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      30.07  hours   (1.253 days)
    Half-Life from Model Lake :      448.4  hours   (18.69 days)

 Removal In Wastewater Treatment:
    Total removal:              87.51  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.65  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           6.13         1000       
   Water     7.43            900          1000       
   Soil      50.1            1.8e+003     1000       
   Sediment  42.3            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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