Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(3beta,5beta,19E)-3,5,14-Trihydroxy-19-[(1-hydroxy-2-methyl-2-propanyl)imino]card-20(22)-enolide
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)/C=N/C(C)(C)CO)O
InChI=1S/C27H41NO6/c1-23(2,16-29)28-15-25-9-4-18(30)13-26(25,32)10-6-21-20(25)5-8-24(3)19(7-11-27(21,24)33)17-12-22(31)34-14-17/h12,15,18-21,29-30,32-33H,4-11,13-14,16H2,1-3H3/b28-15+/t18-,19+,20-,21+,24+,25-,26-,27-/m0/s1
UKNMWDWOUPXIEF-RBZGEROISA-N
CSID:17467348, http://www.chemspider.com/Chemical-Structure.17467348.html (accessed 10:58, Jun 2, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.74 (Adapted Stein & Brown method) Melting Pt (deg C): 270.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-018 (Modified Grain method) Subcooled liquid VP: 1.25E-015 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): 261.1 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2549.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.920E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -11.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0931 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5476 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5544 Biowin6 (MITI Non-Linear Model): 0.0764 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8921 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): 1.67E-013 Pa (1.25E-015 mm Hg) Log Koa (Koawin est ): 11.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+007 Octanol/air (Koa) model: 0.233 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.949 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.2491 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.506 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 5.353E+004 Log Koc: 4.729 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: 0.70 (estimated) Volatilization from Water: Henry LC: 1.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.898E+009 hours (4.124E+008 days) Half-Life from Model Lake : 1.08E+011 hours (4.499E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 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 0.0724 1.66 1000 Water 55.8 4.32e+003 1000 Soil 44 8.64e+003 1000 Sediment 0.116 3.89e+004 0 Persistence Time: 1.01e+003 hr
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