ChemSpider 2D Image | 4-Amino-2-(hydroxymethyl)phenol | C7H9NO2

4-Amino-2-(hydroxymethyl)phenol

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID2044507

More details:

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

104333-09-7 [RN]
4-Amino-2-(hydroxymethyl)benzenol
4-Amino-2-(hydroxymethyl)phenol [ACD/IUPAC Name]
4-Amino-2-(hydroxymethyl)phenol [German] [ACD/IUPAC Name]
4-Amino-2-(hydroxyméthyl)phénol [French] [ACD/IUPAC Name]
Benzenemethanol, 5-amino-2-hydroxy- [ACD/Index Name]
[104333-09-7] [RN]
5-amino-2-hydroxybenzenemethanol
aminohydroxymethylbenzenol
edinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00168825 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 311.6±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 142.2±19.6 °C
    Index of Refraction: 1.670
    Molar Refractivity: 38.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.47
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.10
    ACD/LogD (pH 7.4): -0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.80
    Polar Surface Area: 66 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 104.0±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-006  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  3.169e+005
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2803e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-015  atm-m3/mole
   Group Method:   2.34E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.854E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -12.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7221
   Biowin2 (Non-Linear Model)     :   0.7599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3348
   Biowin6 (MITI Non-Linear Model):   0.2710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4781
 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):  0.00616 Pa (4.62E-005 mm Hg)
  Log Koa (Koawin est  ): 11.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000487 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.6940 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0274 (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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.952E+011  hours   (1.23E+010 days)
    Half-Life from Model Lake :  3.22E+012  hours   (1.342E+011 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       5.61e-008       1.37         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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