ChemSpider 2D Image | 2-Allylphenol | C9H10O

2-Allylphenol

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID14864

More details:






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

(2-Propenyl)phenol
1745-81-9 [RN]
217-119-0 [EINECS]
2-Allylphenol [ACD/IUPAC Name]
2-Allylphenol [German] [ACD/IUPAC Name]
2-Allylphénol [French] [ACD/IUPAC Name]
4-06-00-03807 [Beilstein]
MFCD00002250 [MDL number]
o-allylphenol
Phenol, (2-propenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O04F145ZJZ [DBID]
2LP [DBID]
A34805_ALDRICH [DBID]
AI3-17107 [DBID]
AIDS017741 [DBID]
AIDS-017741 [DBID]
BB_SC-1155 [DBID]
BRN 0742121 [DBID]
C099328 [DBID]
EINECS 217-119-0 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 70) NIST Spectra mainlib_3174, replib_229883
      1170 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 1745819; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 27, 1999, 709-725., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 1745819; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of smooth leaf margin Juniperus of the western hemisphere based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 28, 2000, 149-162.) NIST Spectra nist ri
    • Retention Index (Lee):

      192.8 (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: 1745819; 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):

      1138 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.28 mm; Column length: 40 m; Column type: Capillary; Description: 75C =>3C/min =>190C(25min) =>3C/min =>210C; CAS no: 1745819; Active phase: SF-96; Data type: Normal alkane RI; Authors: Kawasaki, W.; Matsui, K.; Akakabe, Y.; Itai, N.; Kajiwara, T., Long-chain aldehyde-forming activity in tobacco leaves, Phytochemistry, 49(6), 1998, 1565-1568.) NIST Spectra nist ri
      2039 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 230 C; Start time: 2 min; CAS no: 1745819; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paniandy, J.-C.; Chane-Ming, J.; Pierbattesti, J.-C., Chemical Composition of the Essential Oil and Headspace Solid-Phase Microextraction of the Guava Fruit (Psidium guajava L.), J. Essent. Oil Res., 12, 2000, 153-158.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.548
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.81
ACD/KOC (pH 5.5): 562.66
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.75
ACD/KOC (pH 7.4): 561.95
Polar Surface Area: 20 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 132.3±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0628  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6 deg C
    BP  (exp database):  220 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1110
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1701.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.989E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8541
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.3970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1927
 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):  7.75 Pa (0.0581 mm Hg)
  Log Koa (Koawin est  ): 7.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-007 
       Octanol/air (Koa) model:  6.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.1E-005 
       Octanol/air (Koa) model:  0.000481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9772 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 1.538 (BCF = 34.48)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      836.4  hours   (34.85 days)
    Half-Life from Model Lake :       9222  hours   (384.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.04  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.87  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.322           3.24         1000       
   Water     25.6            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.362           3.24e+003    0          
     Persistence Time: 459 hr




                    

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