ChemSpider 2D Image | {4-[(4-Methylbenzyl)oxy]phenyl}methanol | C15H16O2

{4-[(4-Methylbenzyl)oxy]phenyl}methanol

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID2015765

More details:






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

{4-[(4-Methylbenzyl)oxy]phenyl}methanol [ACD/IUPAC Name]
{4-[(4-Methylbenzyl)oxy]phenyl}methanol [German] [ACD/IUPAC Name]
{4-[(4-Méthylbenzyl)oxy]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-[(4-methylphenyl)methoxy]- [ACD/Index Name]
(4-((4-Methylbenzyl)oxy)phenyl)methanol
(4-[(4-METHYLPHENYL)METHOXY]PHENYL)METHANOL
{4-[(4-methylphenyl)methoxy]phenyl}methan-1-ol
{4-[(4-METHYLPHENYL)METHOXY]PHENYL}METHANOL
18342-66-0 [RN]
201058-08-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04283644 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 175.2±18.0 °C
Index of Refraction: 1.588
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.24
ACD/KOC (pH 5.5): 1246.19
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.24
ACD/KOC (pH 7.4): 1246.19
Polar Surface Area: 29 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 204.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-007  (Modified Grain method)
    Subcooled liquid VP: 2.53E-006 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):  122.8
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-009  atm-m3/mole
   Group Method:   5.23E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.268E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -7.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9842
   Biowin2 (Non-Linear Model)     :   0.9761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3852
   Biowin6 (MITI Non-Linear Model):   0.3276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0030
 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):  0.000337 Pa (2.53E-006 mm Hg)
  Log Koa (Koawin est  ): 10.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00889 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.243 
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  0.518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.6427 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  726.3
      Log Koc:  2.861 

 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 = 1.277 (BCF = 18.92)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.691E+006  hours   (7.048E+004 days)
    Half-Life from Model Lake : 1.845E+007  hours   (7.688E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00515         6.17         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.696           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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