Try beta.chemspider
- 4 of 4 defined stereocentres
D-Galactaric acid
[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-
DSLZVSRJTYRBFB-DUHBMQHGSA-N
CSID:2301286, http://www.chemspider.com/Chemical-Structure.2301286.html (accessed 08:57, Apr 24, 2024)
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) = -2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.47 (Adapted Stein & Brown method) Melting Pt (deg C): 186.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-011 (Modified Grain method) MP (exp database): 188 dec deg C Subcooled liquid VP: 1.25E-009 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): 1e+006 log Kow used: -2.51 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3300 mg/L (14 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 1e+005 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol (Exper. database match) = 3.33e+005 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol (Exper. database match) = 7000 mg/L (27 deg C) Exper. Ref: BEILSTEIN Water Sol (Exper. database match) = 3.33e+005 mg/L ( deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 3300.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 100000.00 Exper. Ref: BEILSTEIN Wat Sol (Exper. database match) = 333000.00 Exper. Ref: BEILSTEIN Wat Sol (Exper. database match) = 7000.00 Exper. Ref: BEILSTEIN Wat Sol (Exper. database match) = 333000.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.802E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.51 (KowWin est) Log Kaw used: -10.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4278 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 4.1039 (days ) Biowin4 (Primary Survey Model) : 4.8335 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8912 Biowin6 (MITI Non-Linear Model): 0.9126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0773 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): 1.67E-007 Pa (1.25E-009 mm Hg) Log Koa (Koawin est ): 8.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18 Octanol/air (Koa) model: 5.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.00476 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.6727 E-12 cm3/molecule-sec Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.702 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.500 (BCF = 3.162) log Kow used: -2.51 (estimated) Volatilization from Water: Henry LC: 3.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.738E+009 hours (1.141E+008 days) Half-Life from Model Lake : 2.987E+010 hours (1.244E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0313 7.4 1000 Water 26.9 55.9 1000 Soil 73.1 112 1000 Sediment 0.0345 503 0 Persistence Time: 123 hr
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