Try beta.chemspider
- 4 of 5 defined stereocentres
5-[(1R)-1-{(1R,2S)-2-[(1R,3R)-2,2-Dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl]-2,4,6-trihydroxyisophthalaldehyde
O=C(CC[C@@H]3[C@H](C2C(=O)CC[C@]2(C)[C@H](c1c(O)c(C=O)c(O)c(C=O)c1O)CC(C)C)C3(C)C)C
InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3/t18-,19+,22-,23?,28-/m1/s1
KGPNGYABEKLGJP-LARMCDKHSA-N
CSID:8002463, http://www.chemspider.com/Chemical-Structure.8002463.html (accessed 17:25, May 14, 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) = 8.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.26 (Adapted Stein & Brown method) Melting Pt (deg C): 273.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method) Subcooled liquid VP: 7.25E-014 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): 0.0004347 log Kow used: 8.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-016 atm-m3/mole Group Method: 4.99E-026 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.959E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.06 (KowWin est) Log Kaw used: -13.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1330 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7936 (months ) Biowin4 (Primary Survey Model) : 3.2382 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8177 Biowin6 (MITI Non-Linear Model): 0.3888 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8972 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): 9.67E-012 Pa (7.25E-014 mm Hg) Log Koa (Koawin est ): 21.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+005 Octanol/air (Koa) model: 1.35E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.3195 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.285E+004 Log Koc: 4.359 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 = 3.359 (BCF = 2286) log Kow used: 8.06 (estimated) Volatilization from Water: Henry LC: 5.12E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.523E+012 hours (1.051E+011 days) Half-Life from Model Lake : 2.752E+013 hours (1.147E+012 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00714 1.02 1000 Water 1.33 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 65.1 1.3e+004 0 Persistence Time: 5.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight