ChemSpider 2D Image | 125644 | C8H6O3

125644

  • Molecular FormulaC8H6O3
  • Average mass150.131 Da
  • Monoisotopic mass150.031693 Da
  • ChemSpider ID74240

More details:






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

1,3-Benzodioxol-4-carbaldehyd [German] [ACD/IUPAC Name]
1,3-Benzodioxole-4-carbaldehyde [ACD/IUPAC Name]
1,3-Benzodioxole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1,3-Benzodioxole-4-carboxaldehyde [ACD/Index Name]
125644
184360-97-2 [RN]
2,3-(METHYLENEDIOXY)BENZALDEHYDE
232-252-4 [EINECS]
7797-83-3 [RN]
[7797-83-3]
More...

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

MFCD00016902 [DBID]
389889_ALDRICH [DBID]
66776_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC00158547 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 263.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 103.7±7.9 °C
Index of Refraction: 1.615
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.86
ACD/KOC (pH 5.5): 152.24
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.86
ACD/KOC (pH 7.4): 152.24
Polar Surface Area: 36 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 112.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00961  (Modified Grain method)
    Subcooled liquid VP: 0.0186 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):  2323
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-008  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.172E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2245
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7735  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1117
   Biowin6 (MITI Non-Linear Model):   0.9849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9084
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 7.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  2.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  0.00181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5008 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.39
      Log Koc:  1.017 

 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 = 0.665 (BCF = 4.619)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.189  hours
    Half-Life from Model Lake :      137.5  hours   (5.73 days)

 Removal In Wastewater Treatment:
    Total removal:              16.20  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:               14.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.73            9.01         1000       
   Water     41.1            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 201 hr




                    

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