Try beta.chemspider
- 4 of 4 defined stereocentres
13-[(2R,3R,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl]-1-hydroxy-5-tridecanone
C(CCCCC(=O)CCCCO)CCC[C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O
InChI=1S/C18H35NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h15-21,23-24H,1-13H2/t15-,16-,17-,18-/m1/s1
HLJOKJJUFIWVNY-BRSBDYLESA-N
CSID:154355, http://www.chemspider.com/Chemical-Structure.154355.html (accessed 11:18, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.52 (Adapted Stein & Brown method) Melting Pt (deg C): 224.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-014 (Modified Grain method) Subcooled liquid VP: 2.99E-012 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): 2.616e+004 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.840E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -13.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3787 Biowin2 (Non-Linear Model) : 0.9620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0775 (weeks ) Biowin4 (Primary Survey Model) : 3.8881 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1721 Biowin6 (MITI Non-Linear Model): 0.8987 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6482 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): 3.99E-010 Pa (2.99E-012 mm Hg) Log Koa (Koawin est ): 14.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E+003 Octanol/air (Koa) model: 38.9 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 = 140.2646 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 179.6 Log Koc: 2.254 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: 0.48 (estimated) Volatilization from Water: Henry LC: 4.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.335E+012 hours (9.73E+010 days) Half-Life from Model Lake : 2.548E+013 hours (1.061E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00462 1.83 1000 Water 37.6 360 1000 Soil 62.3 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 582 hr
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