- 1 of 1 defined stereocentres
(4R)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde
CC1(OC[C@@H](O1)C=O)C
InChI=1S/C6H10O3/c1-6(2)8-4-5(3-7)9-6/h3,5H,4H2,1-2H3/t5-/m0/s1
YSGPYVWACGYQDJ-YFKPBYRVSA-N
CSID:227955, http://www.chemspider.com/Chemical-Structure.227955.html (accessed 12:19, Nov 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 177.54 (Adapted Stein & Brown method) Melting Pt (deg C): -0.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8731 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2482e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.138E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -4.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0916 Biowin2 (Non-Linear Model) : 0.4401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7044 (weeks-months) Biowin4 (Primary Survey Model) : 3.6837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8399 Biowin6 (MITI Non-Linear Model): 0.8633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1298 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): 132 Pa (0.988 mm Hg) Log Koa (Koawin est ): 6.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E-008 Octanol/air (Koa) model: 3.72E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.23E-007 Mackay model : 1.82E-006 Octanol/air (Koa) model: 2.97E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9194 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.991 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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 = 0.221 (BCF = 1.665) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 2.56E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2610 hours (108.8 days) Half-Life from Model Lake : 2.857E+004 hours (1190 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.413 5.98 1000 Water 45.8 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 650 hr
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