ChemSpider 2D Image | 4-Methyl-1,3-benzodioxole | C8H8O2

4-Methyl-1,3-benzodioxole

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID79904

More details:

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

1,3-Benzodioxole, 4-methyl- [ACD/Index Name]
20487-10-9 [RN]
243-849-4 [EINECS]
4-Methyl-1,3-benzodioxol [German] [ACD/IUPAC Name]
4-Methyl-1,3-benzodioxole [ACD/IUPAC Name]
4-Méthyl-1,3-benzodioxole [French] [ACD/IUPAC Name]
[20487-10-9] [RN]
1,3-Benzodioxole, 5-methyl- [ACD/Index Name]
104-85-8 [RN]
20926-42-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 192.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.2±3.0 kJ/mol
    Flash Point: 73.0±15.0 °C
    Index of Refraction: 1.550
    Molar Refractivity: 37.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.21
    ACD/KOC (pH 5.5): 389.58
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.21
    ACD/KOC (pH 7.4): 389.58
    Polar Surface Area: 18 Å2
    Polarizability: 14.8±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 116.9±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  520.7
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-006  atm-m3/mole
   Group Method:   7.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.259E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -3.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0012
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7834
   Biowin6 (MITI Non-Linear Model):   0.8952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4140
 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):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 6.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  2.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8840 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.21
      Log Koc:  1.931 

 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 = 1.304 (BCF = 20.12)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.0756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        1.2  hours
    Half-Life from Model Lake :      110.9  hours   (4.622 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.72  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.24  percent
    Total to Air:               95.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.47            5.04         1000       
   Water     86.9            900          1000       
   Soil      5.77            1.8e+003     1000       
   Sediment  0.858           8.1e+003     0          
     Persistence Time: 90.1 hr

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