Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(3R,3aS,6E,10Z,14E,15aR)-3-[(Dimethylamino)methyl]-6,14-dimethyl-2-oxo-2,3,3a,4,5,8,9,12,13,15a-decahydrocyclotetradeca[b]furan-10-carboxylic acid
C/C/1=C\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)[C@@H](C(=O)O2)CN(C)C)/C)/C(=O)O
InChI=1S/C22H33NO4/c1-15-7-5-9-17(21(24)25)10-6-8-16(2)13-20-18(12-11-15)19(14-23(3)4)22(26)27-20/h7,10,13,18-20H,5-6,8-9,11-12,14H2,1-4H3,(H,24,25)/b15-7+,16-13+,17-10-/t18-,19-,20-/m0/s1
HRPBIJBOFQXOTL-JEJSWHNFSA-N
CSID:4977302, http://www.chemspider.com/Chemical-Structure.4977302.html (accessed 04:05, Apr 30, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.17 (Adapted Stein & Brown method) Melting Pt (deg C): 321.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-014 (Modified Grain method) Subcooled liquid VP: 7.75E-011 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): 56.5 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.078E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -9.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6104 Biowin2 (Non-Linear Model) : 0.5439 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6194 (weeks-months) Biowin4 (Primary Survey Model) : 3.6325 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2604 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9947 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): 1.03E-008 Pa (7.75E-011 mm Hg) Log Koa (Koawin est ): 12.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 290 Octanol/air (Koa) model: 0.403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.7140 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.955 Min Ozone Reaction: OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.670 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 : 9610 Log Koc: 3.983 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: 2.67 (estimated) Volatilization from Water: Henry LC: 6.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+008 hours (6.773E+006 days) Half-Life from Model Lake : 1.773E+009 hours (7.388E+007 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.0105 0.22 1000 Water 21.4 900 1000 Soil 78.4 1.8e+003 1000 Sediment 0.242 8.1e+003 0 Persistence Time: 987 hr
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