ChemSpider 2D Image | 3-Hydroxymethyl-phenol | C7H8O2

3-Hydroxymethyl-phenol

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID100

More details:






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

3-(Hydroxymethyl)benzolol
3-(Hydroxymethyl)phenol [ACD/IUPAC Name]
3-(Hydroxymethyl)phenol [German] [ACD/IUPAC Name]
3-(Hydroxyméthyl)phénol [French] [ACD/IUPAC Name]
3-Hydroxybenzenemethanol
3-Hydroxybenzyl alcohol
3-Hydroxymethyl-phenol
Benzenemethanol, 3-hydroxy- [ACD/Index Name]
benzyl alcohol, 3-hydroxy-
Benzyl alcohol, m-hydroxy-
More...

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

54850_FLUKA [DBID]
AI3-31880 [DBID]
c0054 [DBID]
C03351 [DBID]
CHEBI:17069 [DBID]
H20601_ALDRICH [DBID]
KSD 2405 [DBID]
MFCD00004643 [DBID]
NSC 60735 [DBID]
NSC60735 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 289.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 147.3±15.0 °C
Index of Refraction: 1.596
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.45
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.26
Polar Surface Area: 40 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 101.7±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) =  0.60
    Log Kow (Exper. database match) =  0.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000576  (Modified Grain method)
    MP  (exp database):  73 deg C
    Subcooled liquid VP: 0.00164 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):  4.547e+005
       log Kow used: 0.49 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.7e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  67000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-011  atm-m3/mole
   Group Method:   5.73E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (exp database)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9630
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1412  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5454
   Biowin6 (MITI Non-Linear Model):   0.6879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6605
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 9.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  0.00082 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.0616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3623 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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: 0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  5.73E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.138E+008  hours   (4.744E+006 days)
    Half-Life from Model Lake : 1.242E+009  hours   (5.175E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000133        2.97         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 589 hr




                    

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