ChemSpider 2D Image | 1-Methyl-1H-indene | C10H10

1-Methyl-1H-indene

  • Molecular FormulaC10H10
  • Average mass130.186 Da
  • Monoisotopic mass130.078247 Da
  • ChemSpider ID12482

More details:

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

1-Methyl-1H-indene [ACD/IUPAC Name]
1H-Indene, 1-methyl- [ACD/Index Name]
1H-Indene, methyl-
1-Methyl-1H-inden [German] [ACD/IUPAC Name]
1-Méthyl-1H-indène [French] [ACD/IUPAC Name]
1-Methylindene
1-METHYLINDENE, (R)-
212-185-7 [EINECS]
249-382-2 [EINECS]
29036-25-7 [RN]
More...

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

HU10T4AS4F [DBID]
NSC38857 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1090 (estimated with error: 55) NIST Spectra mainlib_229236, replib_69767, replib_151464

    • Retention Index (Lee):

      192.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 767599; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      191.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 767599; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      192.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 767599; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      193.84 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 8 0C/min -> 120 0C (3 min) ^ 10 0C/min -> 230 0C; CAS no: 767599; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Cheng, D.-X.; Liu, B.-X.; Sun, Y.-A.; Xie, B.; Zhang, H.-L., rapid analysis of pyrolysis products of cholesterol by GC-MS assited with boiling point - Lee retention index, journal of Instrumental Analysis - Fenxi ceshi xuebao, 24(6), 2005, 85-88.) NIST Spectra nist ri
      193.4 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 767599; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1148.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 767599; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri

    • Retention Index (Linear):

      1172 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>80C(1min) =>5C/min =>150C => 10C/min =>280C (4min); CAS no: 767599; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 54, 2006, 3391-3401.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 199.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.7±0.8 kJ/mol
Flash Point: 76.7±9.0 °C
Index of Refraction: 1.562
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.52
ACD/KOC (pH 5.5): 2101.01
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.52
ACD/KOC (pH 7.4): 2101.01
Polar Surface Area: 0 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 131.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  199 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  67.54
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.613E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -1.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7402
   Biowin2 (Non-Linear Model)     :   0.8503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3607
   Biowin6 (MITI Non-Linear Model):   0.3981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1464
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6425
     BioHC Half-Life (days)     :   4.3905

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.3 Pa (0.347 mm Hg)
  Log Koa (Koawin est  ): 4.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-008 
       Octanol/air (Koa) model:  1.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-006 
       Mackay model           :  5.19E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1580 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 3.76E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 2.125 (BCF = 133.4)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.00211 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.481  hours
    Half-Life from Model Lake :      111.8  hours   (4.66 days)

 Removal In Wastewater Treatment:
    Total removal:              53.14  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    13.90  percent
    Total to Air:               39.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           1.35         1000       
   Water     18.1            360          1000       
   Soil      80.5            720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 359 hr

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