Try beta.chemspider
- 2 of 2 defined stereocentres
7-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-5-heptynenitrile
N#CCCCC#CCc2cc1OC([C@@H]3C/C=C(\C[C@H]3c1c(O)c2)C)(C)C
InChI=1S/C23H27NO2/c1-16-10-11-19-18(13-16)22-20(25)14-17(9-7-5-4-6-8-12-24)15-21(22)26-23(19,2)3/h10,14-15,18-19,25H,4,6,8-9,11,13H2,1-3H3/t18-,19-/m1/s1
MZMMIGOIGWVGEH-RTBURBONSA-N
CSID:8038890, http://www.chemspider.com/Chemical-Structure.8038890.html (accessed 23:47, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.40 (Adapted Stein & Brown method) Melting Pt (deg C): 205.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-010 (Modified Grain method) Subcooled liquid VP: 8.94E-009 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): 0.04452 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.083214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -9.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0613 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9809 (months ) Biowin4 (Primary Survey Model) : 3.1046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2297 Biowin6 (MITI Non-Linear Model): 0.0464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0683 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): 1.19E-006 Pa (8.94E-009 mm Hg) Log Koa (Koawin est ): 15.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52 Octanol/air (Koa) model: 1.8E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 333.0722 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.121 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.002998 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.375 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.275E+005 Log Koc: 5.862 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 = 4.224 (BCF = 1.677e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 8.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.305E+008 hours (5.436E+006 days) Half-Life from Model Lake : 1.423E+009 hours (5.93E+007 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.00159 0.35 1000 Water 1.86 1.44e+003 1000 Soil 40.5 2.88e+003 1000 Sediment 57.6 1.3e+004 0 Persistence Time: 5.02e+003 hr
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