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ChemSpider 2D Image | 2-[Hydroxy(methoxy)methyl]phenol | C8H10O3

2-[Hydroxy(methoxy)methyl]phenol

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID16096424

More details:






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

2-[Hydroxy(methoxy)methyl]phenol [German] [ACD/IUPAC Name]
2-[Hydroxy(methoxy)methyl]phenol [ACD/IUPAC Name]
2-[Hydroxy(méthoxy)méthyl]phénol [French] [ACD/IUPAC Name]
Benzenemethanol, 2-hydroxy-α-methoxy- [ACD/Index Name]
salicylaldehyde methanol hemiacetal

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

Density: 1.2±0.0 g/cm3
Boiling Point: 213.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 47.5±0.0 kJ/mol
Flash Point: 82.6±0.0 °C
Index of Refraction: 1.567
Molar Refractivity: 41.0±0.0 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.69
ACD/KOC (pH 5.5): 50.71
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 50.28
Polar Surface Area: 50 Å2
Polarizability: 16.2±0.0 10-24cm3
Surface Tension: 50.5±0.0 dyne/cm
Molar Volume: 125.3±0.0 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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000193  (Modified Grain method)
    Subcooled liquid VP: 0.000518 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):  1e+006
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -10.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6013
   Biowin2 (Non-Linear Model)     :   0.3581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0662  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7847  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5039
   Biowin6 (MITI Non-Linear Model):   0.5555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3641
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0691 Pa (0.000518 mm Hg)
  Log Koa (Koawin est  ): 10.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6337 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.743E+009  hours   (1.143E+008 days)
    Half-Life from Model Lake : 2.993E+010  hours   (1.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.23e-006       3.11         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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