ChemSpider 2D Image | 1,4-Benzodioxan | C8H8O2


  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID9879

More details:

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

1,4-Benzodioxan (8CI)
1,4-Benzodioxin, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine [French] [ACD/IUPAC Name]
493-09-4 [RN]

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

AI3-05084 [DBID]
NSC 406705 [DBID]
NSC406705 [DBID]
ZINC03861305 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 248.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.538
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.52
ACD/KOC (pH 5.5): 236.27
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.52
ACD/KOC (pH 7.4): 236.27
Polar Surface Area: 18 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 118.3±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) =  2.04
    Log Kow (Exper. database match) =  2.01
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.193  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  103 @ 6 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1668
       log Kow used: 2.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-006  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.073E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (exp database)
  Log Kaw used:  -3.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9465
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7699
   Biowin6 (MITI Non-Linear Model):   0.8997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5704
 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):  23.7 Pa (0.178 mm Hg)
  Log Koa (Koawin est  ): 5.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  7.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  5.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6168 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.06
      Log Koc:  1.978 

 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 = 0.848 (BCF = 7.042)
       log Kow used: 2.01 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.037  hours
    Half-Life from Model Lake :        131  hours   (5.457 days)

 Removal In Wastewater Treatment:
    Total removal:              16.33  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:               14.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.44            10.2         1000       
   Water     35.2            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 232 hr


Click to predict properties on the Chemicalize site

Feedback Form