4-(1,3-Dioxolan-2-yl)benzaldehyde C10H10O3 structure

C10H10O3 structure
Molecular Formula C10H10O3
Average mass 178.185 Da
Density 1.2±0.1 g/cm3
Boiling Point 311.2±37.0 °C at 760 mmHg
Flash Point 133.0±12.9 °C
Molar Refractivity 48.2±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 48.9±3.0 dyne/cm
Molar Volume 146.7±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 311.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 133.0±12.9 °C
Index of Refraction: 1.572
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.42
ACD/KOC (pH 5.5): 116.74
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.42
ACD/KOC (pH 7.4): 116.74
Polar Surface Area: 36 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 146.7±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) = 1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 287.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 64.33 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0016 (Modified Grain method)
 Subcooled liquid VP: 0.00372 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): 7210
 log Kow used: 1.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22100 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.49E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.04 (KowWin est)
 Log Kaw used: -6.736 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.776
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2526
 Biowin2 (Non-Linear Model) : 0.6900
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8104 (weeks )
 Biowin4 (Primary Survey Model) : 3.7678 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6589
 Biowin6 (MITI Non-Linear Model): 0.7553
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1445
 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): 0.496 Pa (0.00372 mm Hg)
 Log Koa (Koawin est ): 7.776
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.05E-006 
 Octanol/air (Koa) model: 1.47E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000218 
 Mackay model : 0.000484 
 Octanol/air (Koa) model: 0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.9156 E-12 cm3/molecule-sec
 Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.022 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000351 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.104 (BCF = 1.271)
 log Kow used: 1.04 (estimated)

 Volatilization from Water:
 Henry LC: 4.49E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.741E+005 hours (7253 days)
 Half-Life from Model Lake : 1.899E+006 hours (7.913E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0908 8.04 1000 
 Water 35.1 360 1000 
 Soil 64.8 720 1000 
 Sediment 0.0708 3.24e+003 0 
 Persistence Time: 576 hr




 

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