ChemSpider 2D Image | MFCD09800498 | C15H16O2

MFCD09800498

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID8760824

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

167145-13-3 [RN]
2-[2-(3-Methoxyphenyl)ethyl]phenol [ACD/IUPAC Name]
2-[2-(3-Methoxyphenyl)ethyl]phenol [German] [ACD/IUPAC Name]
2-[2-(3-Methoxy-phenyl)-ethyl]-phenol
2-[2-(3-Méthoxyphényl)éthyl]phénol [French] [ACD/IUPAC Name]
MFCD09800498
Phenol, 2-[2-(3-methoxyphenyl)ethyl]- [ACD/Index Name]
[167145-13-3] [RN]
1334488-37-7 [RN]
2-(2-(3-methoxyphenyl)ethyl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 347.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.5±3.0 kJ/mol
    Flash Point: 167.9±7.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 339.80
    ACD/KOC (pH 5.5): 2256.61
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 339.38
    ACD/KOC (pH 7.4): 2253.81
    Polar Surface Area: 29 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 205.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  23.24
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-009  atm-m3/mole
   Group Method:   1.86E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.080E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -6.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9959
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2472
   Biowin6 (MITI Non-Linear Model):   0.1791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0082
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.0335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3047 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.451E+004
      Log Koc:  4.389 

 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 = 2.642 (BCF = 438.3)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.756E+004  hours   (1982 days)
    Half-Life from Model Lake :  5.19E+005  hours   (2.162E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0586          2.64         1000       
   Water     13.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  7.01            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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