ChemSpider 2D Image | Hydrothymoquinone | C10H14O2

Hydrothymoquinone

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID86459

More details:

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

1,4-Benzenediol, 2-methyl-5- (1-methylethyl)-
1,4-Benzenediol, 2-methyl-5-(1-methylethyl)- [ACD/Index Name]
2217-60-9 [RN]
2-Isopropyl-5-methyl-1,4-benzenediol [ACD/IUPAC Name]
2-Isopropyl-5-méthyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2-Isopropyl-5-methyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
2-Isopropyl-5-methylbenzene-1,4-diol
2-Isopropyl-5-methylhydroquinone
2-methyl-5-(propan-2-yl)benzene-1,4-diol
4-Hydroxy-5-isopropyl-2-methylphenol
More...

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

1C2ICM1R8V [DBID]
AIDS212046 [DBID]
AIDS-212046 [DBID]
BRN 2084452 [DBID]
NSC 34803 [DBID]
NSC34803 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2176 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 15 min; Start time: 3 min; CAS no: 2217609; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G., Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities, J. Agric. Food Chem., 54, 2006, 6314-6321.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1569 (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: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 2217609; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 20, 2005, 164-168.) NIST Spectra nist ri
      2178 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2217609; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hudaib, M.; Aburjai, T., Volatile components of Thymus vulgaris L. from wild-growing and cultivated plants in Jordan, Flavour Fragr. J., 22, 2007, 322-327.) NIST Spectra nist ri

    • Retention Index (Linear):

      1522 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 2217609; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bendahou, M.; Muselli, A.; Grignon-Dubois, M.; Benyoucef, M.; Desjobert, J.-M.; Bernardini, A.-F.; Costa, J., Antimicrobial activity and chemical composition of Origanum glandulosum Desf. essential oil and extract obtained by microwave extraction: Comparison with hydrodistillation, Food Chem., 106, 2008, 132-139.) NIST Spectra nist ri
      1559 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 8 min; CAS no: 2217609; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153.) NIST Spectra nist ri
      1552 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 2217609; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Simionatto, E.; Porto, C.; da Silva, U.F.; Squizani, A.; Dalcol, I.I.; Morel, A.F., Composition and antimicrobial activity of the essential oil from Aloysia sellowii, J. Braz. Chem. Soc., 16(6B), 2005, 1458-1462.) NIST Spectra nist ri
      1562 (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: 2.5 K/min; Start T: 45 C; End T: 180 C; Start time: 10 min; CAS no: 2217609; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hudaib, M.; Speroni, E.; di Pietra, A.M.; Cavrini, V., GC/MS evaluation of thyme (Thymus vulgaris L.) oil composition and variations during the vegetative cycle, J. Pharm. Biomed. Anal., 29, 2002, 691-700.) NIST Spectra nist ri
      2180 (Program type: Complex; Column... (show more) class: Standard polar; Column type: Capillary; Description: 50C(8min) =>4C/min =>180C(10min) =>5C/min =>220C; CAS no: 2217609; Active phase: Stabilwax; Carrier gas: He; Data type: Linear RI; Authors: Hudaib, M.; Speroni, E.; di Pietra, A.M.; Cavrini, V., GC/MS evaluation of thyme (Thymus vulgaris L.) oil composition and variations during the vegetative cycle, J. Pharm. Biomed. Anal., 29, 2002, 691-700.) 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: 306.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 147.9±21.1 °C
Index of Refraction: 1.555
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.63
ACD/KOC (pH 5.5): 237.54
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.63
ACD/KOC (pH 7.4): 237.47
Polar Surface Area: 40 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 152.6±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    Subcooled liquid VP: 0.000538 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):  622.2
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5884.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-010  atm-m3/mole
   Group Method:   1.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -8.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0094
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3950
   Biowin6 (MITI Non-Linear Model):   0.3900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1944
 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):  0.0717 Pa (0.000538 mm Hg)
  Log Koa (Koawin est  ): 11.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-005 
       Octanol/air (Koa) model:  0.0527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00333 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7681 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3618
      Log Koc:  3.558 

 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 = 1.638 (BCF = 43.42)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.793E+006  hours   (1.58E+005 days)
    Half-Life from Model Lake : 4.138E+007  hours   (1.724E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00347         3.43         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.304           3.24e+003    0          
     Persistence Time: 770 hr

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