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ChemSpider 2D Image | 2,5-Dimethoxyphenol | C8H10O3

2,5-Dimethoxyphenol

  • Molecular FormulaC8H10O3
  • Average mass154.163 Da
  • Monoisotopic mass154.062988 Da
  • ChemSpider ID4473905

More details:

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

18113-18-3 [RN]
2,5-Dimethoxybenzolol
2,5-Dimethoxyphenol [ACD/IUPAC Name]
2,5-Dimethoxyphenol [German] [ACD/IUPAC Name]
2,5-Dimethoxy-phenol
2,5-Diméthoxyphénol [French] [ACD/IUPAC Name]
MFCD00094237 [MDL number]
Phenol, 2,5-dimethoxy- [ACD/Index Name]
"2,5-DIMETHOXYPHENOL"|"2,5-DIMETHOXYPHENOL"
[18113-18-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ghl.PDMitscherleg0.593 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 269.4±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 116.7±21.8 °C
    Index of Refraction: 1.523
    Molar Refractivity: 41.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.35
    ACD/KOC (pH 5.5): 115.65
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.32
    ACD/KOC (pH 7.4): 114.92
    Polar Surface Area: 39 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 135.9±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00617  (Modified Grain method)
    Subcooled liquid VP: 0.0117 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):  4469
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   4.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0538
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7986  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7337
   Biowin6 (MITI Non-Linear Model):   0.8332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8274
 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):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 8.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  8.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.0064 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7992 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.6
      Log Koc:  2.142 

 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 = 0.392 (BCF = 2.468)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1672  hours   (69.69 days)
    Half-Life from Model Lake : 1.835E+004  hours   (764.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           1.27         1000       
   Water     39.6            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0904          3.24e+003    0          
     Persistence Time: 375 hr

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