ChemSpider 2D Image | Propofol | C12H18O

Propofol

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID4774

More details:



Featured data source



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

1006-59-3 [RN]
2,6-Bis(1-methylethyl)benzolol
2,6-Bis(1-methylethyl)phenol
2,6-bis(1-méthyléthyl)phénol [French]
2,6-bis(isopropyl)phenol
2,6-di(propan-2-yl)phenol
2,6-di-iso-propylphenol
2,6-Diisopropylphenol [ACD/IUPAC Name]
2,6-Diisopropylphenol [German] [ACD/IUPAC Name]
2,6-Diisopropylphénol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD 18215 [DBID]
YI7VU623SF [DBID]
AI3-26295 [DBID]
AIDS123996 [DBID]
AIDS-123996 [DBID]
AM-149 [DBID]
Biomol-NT_000248 [DBID]
BPBio1_000950 [DBID]
BPBio1_000969 [DBID]
BRN 1866484 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/38 Alfa Aesar L06841
      26-36/37 Alfa Aesar L06841
      GHS07 Biosynth Q-201631
      H302; H315; H319; H335 Biosynth Q-201631
      H302-H315-H319 Alfa Aesar L06841
      IRRITANT Matrix Scientific 089875
      N01AX10 Wikidata Q422740
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201631
      P280-P305+P351+P338-P362-P301+P312-P321-P501a Alfa Aesar L06841
      Warning Alfa Aesar L06841
      Warning Biosynth Q-201631
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L06841
    • Target Organs:

      GABAR potentiator;Sodium Channel inhibitor TargetMol T1300
    • Chemical Class:

      A phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. ChEBI CHEBI:44915
    • Compound Source:

      synthetic; ICI-35868 Microsource [01505022]
    • Bio Activity:

      GABAR;Sodium channel TargetMol T1300
      Membrane Transporter/Ion Channel; Neuroscience TargetMol T1300
  • Gas Chromatography
    • Retention Index (Kovats):

      1397 (estimated with error: 70) NIST Spectra mainlib_227977, replib_7230, replib_335003, replib_161712
    • Retention Index (Lee):

      235.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 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: 2078548; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1346 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 2078548; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
    • Retention Index (Linear):

      1334.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 2078548; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1361.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>1C/min =>; CAS no: 2078548; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1362.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>2C/min =>; CAS no: 2078548; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1365.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>4C/min =>; CAS no: 2078548; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 256.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 107.5±7.2 °C
Index of Refraction: 1.513
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 520.42
ACD/KOC (pH 5.5): 3061.74
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 520.29
ACD/KOC (pH 7.4): 3060.99
Polar Surface Area: 20 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 188.0±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) =  3.57
    Log Kow (Exper. database match) =  3.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00805  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18 deg C
    BP  (exp database):  256 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  123.8
       log Kow used: 3.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   3.46E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (exp database)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8878
   Biowin2 (Non-Linear Model)     :   0.9269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7119  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2528
   Biowin6 (MITI Non-Linear Model):   0.2369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1495
 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):  1.06 Pa (0.00796 mm Hg)
  Log Koa (Koawin est  ): 7.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9505 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6812
      Log Koc:  3.833 

 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 = 2.218 (BCF = 165.3)
       log Kow used: 3.79 (expkow database)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      227.3  hours   (9.471 days)
    Half-Life from Model Lake :       2592  hours   (108 days)

 Removal In Wastewater Treatment:
    Total removal:              21.61  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.20  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           4.85         1000       
   Water     17.3            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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