Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(Ethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl (2S)-2-methylbutanoate
O=C(NCC)C[C@H](O)C[C@H](O)CC[C@H]2[C@H](/C=C\C1=C\[C@@H](C[C@H](OC(=O)[C@@H](C)CC)[C@@H]12)C)C
InChI=1S/C26H43NO5/c1-6-17(4)26(31)32-23-13-16(3)12-19-9-8-18(5)22(25(19)23)11-10-20(28)14-21(29)15-24(30)27-7-2/h8-9,12,16-18,20-23,25,28-29H,6-7,10-11,13-15H2,1-5H3,(H,27,30)/t16-,17-,18-,20+,21+,22-,23-,25-/m0/s1
WINOBGDCIKXACE-PCHBFVFFSA-N
CSID:9904775, http://www.chemspider.com/Chemical-Structure.9904775.html (accessed 16:10, Apr 25, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.03 (Adapted Stein & Brown method) Melting Pt (deg C): 252.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-016 (Modified Grain method) Subcooled liquid VP: 1.1E-013 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): 0.1281 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.704E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -12.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.511 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2353 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6115 (weeks-months) Biowin4 (Primary Survey Model) : 3.8923 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4142 Biowin6 (MITI Non-Linear Model): 0.0446 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1772 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): 1.47E-011 Pa (1.1E-013 mm Hg) Log Koa (Koawin est ): 17.511 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+005 Octanol/air (Koa) model: 7.96E+004 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 = 267.7059 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.767 Min Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 Min 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 : 2502 Log Koc: 3.398 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.534E-003 L/mol-sec Kb Half-Life at pH 8: 14.322 years Kb Half-Life at pH 7: 143.216 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.968 (BCF = 928.7) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 4.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.861E+011 hours (1.192E+010 days) Half-Life from Model Lake : 3.121E+012 hours (1.3E+011 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.00776 0.214 1000 Water 13.5 900 1000 Soil 68.2 1.8e+003 1000 Sediment 18.3 8.1e+003 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight