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Search term: MF = 'C_{15}H_{16}O_{3}'
ChemSpider 2D Image | (3-Benzyloxy-4-methoxy-phenyl)-methanol | C15H16O3

(3-Benzyloxy-4-methoxy-phenyl)-methanol

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID67197

More details:

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

(3-Benzyloxy-4-methoxy-phenyl)-methanol
[3-(Benzyloxy)-4-methoxyphenyl]methanol [ACD/IUPAC Name]
[3-(Benzyloxy)-4-methoxyphenyl]methanol [German] [ACD/IUPAC Name]
[3-(Benzyloxy)-4-méthoxyphényl]méthanol [French] [ACD/IUPAC Name]
1860-60-2 [RN]
217-462-6 [EINECS]
4-Methoxy-3-(phenylmethoxy)benzenemethanol
Benzenemethanol, 4-methoxy-3-(phenylmethoxy)- [ACD/Index Name]
MFCD00183283 [MDL number]
(3-(benzyloxy)-4-methoxyphenyl)methanol
More...

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

Maybridge3_004440 [DBID]
NSC131750 [DBID]
ZINC00174361 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 193.0±25.1 °C
Index of Refraction: 1.580
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.03
ACD/KOC (pH 5.5): 496.87
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.03
ACD/KOC (pH 7.4): 496.87
Polar Surface Area: 39 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 212.0±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  694.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-011  atm-m3/mole
   Group Method:   3.97E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.184E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -8.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1819
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4917
   Biowin6 (MITI Non-Linear Model):   0.4636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6854
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 11.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0021 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.9
      Log Koc:  2.513 

 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 = 0.520 (BCF = 3.31)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.305E+006  hours   (9.604E+004 days)
    Half-Life from Model Lake : 2.515E+007  hours   (1.048E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00585         4.21         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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