ChemSpider 2D Image | 1,3-Benzodioxole | C7H6O2

1,3-Benzodioxole

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID13881169

More details:

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

1,2-(methylenedioxy)benzene
1,2-Methylenedioxybenzene
1,3-Benzodioxol [German] [ACD/IUPAC Name]
1,3-Benzodioxole [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,3-Benzodioxole [French] [ACD/Index Name] [ACD/IUPAC Name]
115506 [Beilstein]
205-992-0 [EINECS]
274-09-9 [RN]
Methylenedioxy benzene
MFCD00005818 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F0XLL582B8 [DBID]
159166_ALDRICH [DBID]
66780_FLUKA [DBID]
AI3-30574 [DBID]
BRN 0115506 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.1027 [DBID]
NSC 30095 [DBID]
NSC30095 [DBID]
UNII:F0XLL582B8 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 173.0±15.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 55.0±0.0 °C
Index of Refraction: 1.558
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 15.98
ACD/KOC (pH 5.5): 252.95
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.98
ACD/KOC (pH 7.4): 252.95
Polar Surface Area: 18 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 100.6±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) =  2.05
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  172.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1650
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-006  atm-m3/mole
   Group Method:   7.05E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -3.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9532
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8131  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8258  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7919
   Biowin6 (MITI Non-Linear Model):   0.9139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6904
 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):  168 Pa (1.26 mm Hg)
  Log Koa (Koawin est  ): 5.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-008 
       Octanol/air (Koa) model:  1.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-007 
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  9.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7890 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.54
      Log Koc:  1.712 

 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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.137  hours
    Half-Life from Model Lake :      105.1  hours   (4.378 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.47  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.59  percent
    Total to Air:               95.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.1            12.3         1000       
   Water     80.4            360          1000       
   Soil      3.1             720          1000       
   Sediment  0.311           3.24e+003    0          
     Persistence Time: 76.6 hr

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