Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(2E)-3-[(1R,3R,3aR,4S,5S,7aR)-4,7-Diethyl-1,3-dimethyl-5-phenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid
CCC1=C[C@H]([C@]([C@H]2[C@H]1[C@@H](C[C@H]2C)C)(CC)/C=C(\C)/C(=O)O)C3=CC=CC=C3
InChI=1S/C25H34O2/c1-6-19-14-21(20-11-9-8-10-12-20)25(7-2,15-18(5)24(26)27)23-17(4)13-16(3)22(19)23/h8-12,14-17,21-23H,6-7,13H2,1-5H3,(H,26,27)/b18-15+/t16-,17-,21+,22+,23-,25+/m1/s1
CCCHOLIIPIWUMK-IHCILATKSA-N
CSID:8649510, http://www.chemspider.com/Chemical-Structure.8649510.html (accessed 01:20, Apr 27, 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) = 8.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.30 (Adapted Stein & Brown method) Melting Pt (deg C): 189.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-009 (Modified Grain method) Subcooled liquid VP: 1.93E-007 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): 0.0007595 log Kow used: 8.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00023395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.337E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.44 (KowWin est) Log Kaw used: -4.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6446 Biowin2 (Non-Linear Model) : 0.2890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4888 (weeks-months) Biowin4 (Primary Survey Model) : 3.4874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0845 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1068 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 13.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 2.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.5851 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.076E+005 Log Koc: 5.705 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 = 1.000 (BCF = 10) log Kow used: 8.44 (estimated) Volatilization from Water: Henry LC: 6.1E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1840 hours (76.65 days) Half-Life from Model Lake : 2.023E+004 hours (842.8 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 0.00707 0.468 1000 Water 1.91 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.11e+003 hr
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