Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-Pentanol
CCC[C@@H](C)O
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
JYVLIDXNZAXMDK-RXMQYKEDSA-N
CSID:5377931, http://www.chemspider.com/Chemical-Structure.5377931.html (accessed 14:55, Apr 26, 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) = 1.26 Log Kow (Exper. database match) = 1.19 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 115.64 (Adapted Stein & Brown method) Melting Pt (deg C): -63.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26 (Mean VP of Antoine & Grain methods) MP (exp database): -73 deg C BP (exp database): 119.3 deg C VP (exp database): 6.11E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.919e+004 log Kow used: 1.19 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 4.46e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35529 mg/L Wat Sol (Exper. database match) = 44600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-005 atm-m3/mole Group Method: 2.28E-005 atm-m3/mole Exper Database: 1.48E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.149E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (exp database) Log Kaw used: -3.218 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8643 Biowin2 (Non-Linear Model) : 0.9466 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1643 (weeks ) Biowin4 (Primary Survey Model) : 3.8500 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6600 Biowin6 (MITI Non-Linear Model): 0.8561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6958 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): 815 Pa (6.11 mm Hg) Log Koa (Koawin est ): 4.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.68E-009 Octanol/air (Koa) model: 6.28E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.33E-007 Mackay model : 2.95E-007 Octanol/air (Koa) model: 5.02E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3881 E-12 cm3/molecule-sec Half-Life = 0.939 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.14E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.777 Log Koc: 0.577 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 = 0.216 (BCF = 1.646) log Kow used: 1.19 (expkow database) Volatilization from Water: Henry LC: 1.48E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 38.1 hours (1.587 days) Half-Life from Model Lake : 494.4 hours (20.6 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.73 21.8 1000 Water 41.9 360 1000 Soil 55.3 720 1000 Sediment 0.0879 3.24e+003 0 Persistence Time: 345 hr
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