Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,3S,5Z)-5-{(2E)-2-[(1E,3aS,7aS)-1-(8-Ethyl-8-hydroxy-3-decyn-2-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylene-1,3-cyclohexanediol
O[C@@H]3C(=C)/C(=C\C=C1/CCC[C@@]2(\C(=C(\C#CCCCC(O)(CC)CC)C)CC[C@@H]12)C)C[C@@H](O)C3
InChI=1S/C31H46O3/c1-6-31(34,7-2)19-10-8-9-12-22(3)27-16-17-28-24(13-11-18-30(27,28)5)14-15-25-20-26(32)21-29(33)23(25)4/h14-15,26,28-29,32-34H,4,6-8,10-11,13,16-21H2,1-3,5H3/b24-14+,25-15-,27-22+/t26-,28+,29+,30-/m1/s1
ZHZPSISSWOOYJO-SQSVGMKISA-N
CSID:7826523, http://www.chemspider.com/Chemical-Structure.7826523.html (accessed 16:39, 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) = 8.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.98 (Adapted Stein & Brown method) Melting Pt (deg C): 247.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-016 (Modified Grain method) Subcooled liquid VP: 6.61E-014 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): 2.943e-005 log Kow used: 8.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012553 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.342E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.90 (KowWin est) Log Kaw used: -5.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4750 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0635 (months ) Biowin4 (Primary Survey Model) : 3.1264 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2301 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7710 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): 8.81E-012 Pa (6.61E-014 mm Hg) Log Koa (Koawin est ): 14.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+005 Octanol/air (Koa) model: 53.8 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 = 445.0777 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.303 Min Ozone Reaction: OVERALL Ozone Rate Constant = 49.012997 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.669 Min 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 : 1.452E+006 Log Koc: 6.162 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 = 2.210 (BCF = 162.3) log Kow used: 8.90 (estimated) Volatilization from Water: Henry LC: 8.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.426E+004 hours (594.3 days) Half-Life from Model Lake : 1.558E+005 hours (6490 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00287 0.284 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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