ChemSpider 2D Image | 1,4-Benzodioxane-6-aldehyde | C9H8O3


  • Molecular FormulaC9H8O3
  • Average mass164.158 Da
  • Monoisotopic mass164.047348 Da
  • ChemSpider ID217240

More details:

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

1,4-Benzodioxin-6-carboxaldehyde, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin-6-carbaldehyd [German] [ACD/IUPAC Name]
2,3-dihydro-1,4-benzodioxine-6-carbaldehyde [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-6-carbaldéhyde [French] [ACD/IUPAC Name]

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

AR-360/40172602 [DBID]
MFCD00010092 [DBID]
NSC64681 [DBID]
ZINC03882306 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 221.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 116.0±7.9 °C
Index of Refraction: 1.588
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.78
ACD/KOC (pH 5.5): 136.97
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.78
ACD/KOC (pH 7.4): 136.97
Polar Surface Area: 36 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 130.0±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00305  (Modified Grain method)
    Subcooled liquid VP: 0.00724 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):  2058
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1680.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-008  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.201E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -6.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2178
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0897
   Biowin6 (MITI Non-Linear Model):   0.9822
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7884
 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):  0.965 Pa (0.00724 mm Hg)
  Log Koa (Koawin est  ): 7.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-006 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3286 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.77
      Log Koc:  1.273 

 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 = 0.655 (BCF = 4.517)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        388  hours   (16.17 days)
    Half-Life from Model Lake :       4340  hours   (180.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           6.36         1000       
   Water     36.2            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 721 hr


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