ChemSpider 2D Image | 1-(4-Methoxyphenyl)-1-phenylethanol | C15H16O2

1-(4-Methoxyphenyl)-1-phenylethanol

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID2056989

More details:






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

1-(4-methoxy-phenyl)-1-phenylethanol
1-(4-Methoxyphenyl)-1-phenylethanol [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-1-phenylethanol [German] [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-1-phényléthanol [French] [ACD/IUPAC Name]
4-Methoxy-α-methyl-α-phenylbenzenemethanol
94001-65-7 [RN]
Benzenemethanol, 4-methoxy-α-methyl-α-phenyl- [ACD/Index Name]
[94001-65-7]
1-(4-methoxyphenyl)-1-phenylethan-1-ol
1-(4-methoxy-phenyl)-1-phenyl-ethanol
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-40242]
    • Safety:

      0 SynQuest 2707-1-24
      20/21/22 Novochemy [NC-40242]
      20/21/36/37/39 Novochemy [NC-40242]
      GHS07; GHS09 Novochemy [NC-40242]
      H332; H403 Novochemy [NC-40242]
      P301+P310; P337+P313 Novochemy [NC-40242]
      R22 Novochemy [NC-40242]
      Warning Novochemy [NC-40242]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 371.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 164.9±18.8 °C
Index of Refraction: 1.568
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.47
ACD/KOC (pH 5.5): 1174.53
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.47
ACD/KOC (pH 7.4): 1174.53
Polar Surface Area: 29 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 207.7±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 1E-005 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):  170.6
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.134E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7149
   Biowin2 (Non-Linear Model)     :   0.8900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3706
   Biowin6 (MITI Non-Linear Model):   0.2274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1200
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 10.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.00757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5798 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  617.2
      Log Koc:  2.790 

 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 = 1.798 (BCF = 62.81)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.41E+005  hours   (2.671E+004 days)
    Half-Life from Model Lake : 6.993E+006  hours   (2.914E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0109          8.13         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.485           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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