1,3-Benzodioxole-4-carbaldehyde C8H6O3 structure

C8H6O3 structure
Molecular Formula C8H6O3
Average mass 150.131 Da
Density 1.3±0.1 g/cm3
Boiling Point 263.4±19.0 °C at 760 mmHg
Flash Point 103.7±7.9 °C
Molar Refractivity 39.2±0.3 cm3
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 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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