Try beta.chemspider
- 2 of 2 defined stereocentres
(6aR,10aR)-1-Hydroxy-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid
CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=CC3)C(=O)O)(C)C)O
InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
YCHYFHOSGQABSW-RTBURBONSA-N
CSID:2340729, http://www.chemspider.com/Chemical-Structure.2340729.html (accessed 00:18, May 3, 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) = 8.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.89 (Adapted Stein & Brown method) Melting Pt (deg C): 218.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-011 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 0.002771 log Kow used: 8.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-012 atm-m3/mole Group Method: 1.69E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.568E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.21 (KowWin est) Log Kaw used: -10.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6725 Biowin2 (Non-Linear Model) : 0.5238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4761 (weeks-months) Biowin4 (Primary Survey Model) : 3.6659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4102 Biowin6 (MITI Non-Linear Model): 0.1020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5188 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): 2.11E-007 Pa (1.58E-009 mm Hg) Log Koa (Koawin est ): 18.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 4.29E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.8351 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.764E+005 Log Koc: 5.442 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: 8.21 (estimated) Volatilization from Water: Henry LC: 1.69E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.934E+008 hours (2.889E+007 days) Half-Life from Model Lake : 7.564E+009 hours (3.152E+008 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00329 0.793 1000 Water 1.68 900 1000 Soil 36.9 1.8e+003 1000 Sediment 61.4 8.1e+003 0 Persistence Time: 3.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight