ChemSpider 2D Image | isothymol | C10H14O

isothymol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID70529

More details:

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

224-611-9 [EINECS]
2-Isopropyl-4-methylphenol [ACD/IUPAC Name]
2-Isopropyl-4-methylphenol [German] [ACD/IUPAC Name]
2-Isopropyl-4-méthylphénol [French] [ACD/IUPAC Name]
2-isopropyl-p-cresol
4427-56-9 [RN]
4-METHYL-2-ISOPROPYLPHENOL
6-Isopropyl-p-cresol
isothymol
m-Cymen-4-ol (8CI)
More...

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

RIM60IN3PY [DBID]
AI3-01514 [DBID]
AIDS354071 [DBID]
AIDS-354071 [DBID]
BRN 1860557 [DBID]
NSC 62110 [DBID]
NSC62110 [DBID]
UNII:RIM60IN3PY [DBID]
UNII-RIM60IN3PY [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1262 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 4427569; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Rustaiyan, A., Constituents of the essential oil of Tanacetum (syn. Chrysanthemum) fruticulosum Ledeb. from Iran, Flavour Fragr. J., 14, 1999, 112-120.) NIST Spectra nist ri
      2181 (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: 4427569; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., 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: 4427569; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Nuriddinov, H.R.; Ozek, T.; Demirci, A.B.; Azcan, N.; Nigmatullaev, A.M., Essential oil of Arischrada korolkowii from the Chatkal mountains of Uzbekistan, Chem. Nat. Compd. (Engl. Transl.), 38(1), 2002, 51-53.) NIST Spectra nist ri
      2179 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 4427569; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Rustaiyan, A., Constituents of the essential oil of Tanacetum (syn. Chrysanthemum) fruticulosum Ledeb. from Iran, Flavour Fragr. J., 14, 1999, 112-120.) 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: 228.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 98.1±7.2 °C
Index of Refraction: 1.523
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.40
ACD/KOC (pH 5.5): 1130.67
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.35
ACD/KOC (pH 7.4): 1130.21
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 154.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0288  (Modified Grain method)
    MP  (exp database):  36.5 deg C
    BP  (exp database):  228.5 deg C
    Subcooled liquid VP: 0.0365 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):  286
       log Kow used: 3.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1660 mg/L (17 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  920.37 mg/L
    Wat Sol (Exper. database match) =  1660.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-006  atm-m3/mole
   Group Method:   1.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9012
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3866
   Biowin6 (MITI Non-Linear Model):   0.4125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0182
 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):  4.87 Pa (0.0365 mm Hg)
  Log Koa (Koawin est  ): 7.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-007 
       Octanol/air (Koa) model:  1.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-005 
       Mackay model           :  4.93E-005 
       Octanol/air (Koa) model:  0.00132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7137 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 2.007 (BCF = 101.7)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      444.2  hours   (18.51 days)
    Half-Life from Model Lake :       4949  hours   (206.2 days)

 Removal In Wastewater Treatment:
    Total removal:              13.57  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.30  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.473           4.96         1000       
   Water     24.4            360          1000       
   Soil      74              720          1000       
   Sediment  1.13            3.24e+003    0          
     Persistence Time: 468 hr

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