ChemSpider 2D Image | 2-isopropyl-4-methylanisole | C11H16O

2-isopropyl-4-methylanisole

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID142035

More details:

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

1-methoxy-4-methyl-2-(propan-2-yl)benzene
250-712-2 [EINECS]
2-Isopropyl-1-methoxy-4-methylbenzene [ACD/IUPAC Name]
2-Isopropyl-1-méthoxy-4-méthylbenzène [French] [ACD/IUPAC Name]
2-Isopropyl-1-methoxy-4-methylbenzol [German] [ACD/IUPAC Name]
2-isopropyl-4-methylanisole
2-Isopropyl-4-methylphenyl methyl ether
31574-44-4 [RN]
Benzene, 1-methoxy-4-methyl-2-(1-methylethyl)- [ACD/Index Name]
methyl 4-methyl-2-(propan-2-yl)phenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1231 (estimated with error: 68) NIST Spectra mainlib_157561, replib_249571
      1244 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(2min) =>2C/min =>160C(5min) =>50C/min =>270C (6min); CAS no: 31574444; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mevy, J.P.; Bousquet-Melou, A.; Greff, S.; Millogo, J.; Fernandez, C., Chemical composition of the volatile oil of Laggera aurita Schulz from Burkina-Faso, Biochem. Syst. Ecol., 34, 2006, 815-818.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1215 (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: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 30 min; CAS no: 31574444; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H.; Aqaahmadi, M.; Salimian, M., Essential oils from two endemic species of Apiaceae from Iran, Z. Naturforsch. C:, 58, 2003, 459-463.) NIST Spectra nist ri
      1595 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 31574444; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tasdemir, D.; Demirci, B.; Demirci, F.; Donmez, A.A.; Baser, K.H.C.; Ruedi, P., Analysis of the Volatile Components of Five Turkish Rhododendron Species by Headspace Solid-Phase Microextraction and GC-MS (HS-SPME-GC-MS), Z. Naturforsch., 58c, 2003, 797-803., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 31574444; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Baser K.H.C.; Mincsovics E.; Khan S.I.; Jacob M.R.; Wedge D.E., Characterization of volatile constituents of Scaligeria tripartita and studies on the antifungal activity against phytopathogenic fungi, J. Chromatogr. B, 850, 2007, 221-229.) NIST Spectra nist ri
      1576 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; Start time: 4 min; CAS no: 31574444; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Mastelic, J.; Milos, M.; Jerkovic, I., Essential oil and glycosidically bound volatiles of Origanum vulgare L. ssp. hirtum (Link) letswaart, Flavour Fragr. J., 15, 2000, 190-194.) 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: 229.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 81.6±10.0 °C
Index of Refraction: 1.490
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 385.72
ACD/KOC (pH 5.5): 2470.91
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.72
ACD/KOC (pH 7.4): 2470.91
Polar Surface Area: 9 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 179.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.57
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-004  atm-m3/mole
   Group Method:   1.07E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -1.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9106
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4763
   Biowin6 (MITI Non-Linear Model):   0.5237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0360
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 5.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  1.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  8.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9621 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  961.7
      Log Koc:  2.983 

 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 = 2.439 (BCF = 275.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.0107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.378  hours
    Half-Life from Model Lake :      122.5  hours   (5.104 days)

 Removal In Wastewater Treatment:
    Total removal:              84.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    22.73  percent
    Total to Air:               61.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             7.34         1000       
   Water     14.4            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  4.1             8.1e+003     0          
     Persistence Time: 550 hr

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