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ChemSpider 2D Image | 4-methoxyresorcinol | C7H8O3

4-methoxyresorcinol

  • Molecular FormulaC7H8O3
  • Average mass140.137 Da
  • Monoisotopic mass140.047348 Da
  • ChemSpider ID2341074

More details:

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

1,3-Benzenediol, 4-methoxy- [ACD/Index Name]
4-Methoxy-1,3-benzenediol [ACD/IUPAC Name]
4-Méthoxy-1,3-benzènediol [French] [ACD/IUPAC Name]
4-Methoxy-1,3-benzoldiol [German] [ACD/IUPAC Name]
4-methoxybenzene-1,3-diol
4-methoxyresorcinol
6100-60-3 [RN]
"4-METHOXYBENZENE-1,3-DIOL"
[6100-60-3] [RN]
2,4-Dihydroxyanisole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 281.5±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 124.0±19.0 °C
    Index of Refraction: 1.580
    Molar Refractivity: 36.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.78
    ACD/KOC (pH 5.5): 52.58
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.77
    ACD/KOC (pH 7.4): 52.28
    Polar Surface Area: 50 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 110.3±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000712  (Modified Grain method)
    Subcooled liquid VP: 0.00202 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):  1.549e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8567e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-012  atm-m3/mole
   Group Method:   6.58E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.476E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -9.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0444
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9441  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8020  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6440
   Biowin6 (MITI Non-Linear Model):   0.7612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8097
 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):  0.269 Pa (0.00202 mm Hg)
  Log Koa (Koawin est  ): 10.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  0.0126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000402 
       Mackay model           :  0.00089 
       Octanol/air (Koa) model:  0.502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1096 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.4
      Log Koc:  2.499 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.053E+007  hours   (4.389E+005 days)
    Half-Life from Model Lake : 1.149E+008  hours   (4.788E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00148         1.28         1000       
   Water     35.7            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

    Click to predict properties on the Chemicalize site


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