Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,3aR,4S,6S)-1,4,7-Trimethyl-6-(2-methyl-1-propen-1-yl)-9-pentyl-2,3,3a,4,5,6-hexahydro-1H-phenaleno[2,1-d][1,3]oxazole
CCCCCc1nc2c(c3c4c(c2o1)[C@H](CC[C@@H]4[C@H](C[C@H]3C=C(C)C)C)C)C
InChI=1S/C26H37NO/c1-7-8-9-10-21-27-25-18(6)23-19(13-15(2)3)14-17(5)20-12-11-16(4)22(24(20)23)26(25)28-21/h13,16-17,19-20H,7-12,14H2,1-6H3/t16-,17-,19+,20+/m0/s1
OZVSXKKOLMOAHF-RAUXBKROSA-N
CSID:2274056, http://www.chemspider.com/Chemical-Structure.2274056.html (accessed 09:23, Apr 24, 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) = 9.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.82 (Adapted Stein & Brown method) Melting Pt (deg C): 192.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-009 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 1.255e-005 log Kow used: 9.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0731e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.97 (KowWin est) Log Kaw used: -3.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9486 Biowin2 (Non-Linear Model) : 0.9128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2844 (weeks-months) Biowin4 (Primary Survey Model) : 3.2265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2325 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9333 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): 3.33E-005 Pa (2.5E-007 mm Hg) Log Koa (Koawin est ): 13.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.09 Octanol/air (Koa) model: 4.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.765 Mackay model : 0.878 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.9485 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.727E+007 Log Koc: 7.758 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 = 0.743 (BCF = 5.534) log Kow used: 9.97 (estimated) Volatilization from Water: Henry LC: 1.2E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 97.05 hours (4.044 days) Half-Life from Model Lake : 1222 hours (50.92 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00604 0.398 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.11e+003 hr
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