ChemSpider 2D Image | 2-(1-Phenylethyl)phenol | C14H14O

2-(1-Phenylethyl)phenol

  • Molecular FormulaC14H14O
  • Average mass198.260 Da
  • Monoisotopic mass198.104462 Da
  • ChemSpider ID86019

More details:

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

2-(1-Phenylethyl)phenol [ACD/IUPAC Name]
2-(1-Phenylethyl)phenol [German] [ACD/IUPAC Name]
2-(1-Phényléthyl)phénol [French] [ACD/IUPAC Name]
2-(α-Methylbenzyl)phenol
224-198-5 [EINECS]
248-065-6 [EINECS]
26857-99-8 [RN]
4237-44-9 [RN]
o-(1-phenylethyl)phenol
o-(α-Methylbenzyl)phenol
More...

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

DL454DY9RM [DBID]
UNII:DL454DY9RM [DBID]
AI3-04624 [DBID]
AI3-08263 [DBID]
BRN 1871458 [DBID]
NSC 1769 [DBID]
NSC1769 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1723 (estimated with error: 70) NIST Spectra mainlib_215448

    • Retention Index (Linear):

      1683.6 (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: 4237449; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 313.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 148.5±11.1 °C
Index of Refraction: 1.588
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 392.51
ACD/KOC (pH 5.5): 2501.95
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.69
ACD/KOC (pH 7.4): 2496.72
Polar Surface Area: 20 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 184.5±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000207 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):  124.7
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -5.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2511
   Biowin6 (MITI Non-Linear Model):   0.2064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1152
 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):  0.0276 Pa (0.000207 mm Hg)
  Log Koa (Koawin est  ): 9.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000109 
       Octanol/air (Koa) model:  0.000424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00391 
       Mackay model           :  0.00862 
       Octanol/air (Koa) model:  0.0328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9784 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.151E+004
      Log Koc:  4.498 

 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 = 2.126 (BCF = 133.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+004  hours   (518.2 days)
    Half-Life from Model Lake : 1.358E+005  hours   (5658 days)

 Removal In Wastewater Treatment:
    Total removal:              17.52  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.352           5.46         1000       
   Water     21.7            360          1000       
   Soil      76.6            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 539 hr

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