- 2 of 2 defined stereocentres
(6aR,10aR)-6,6,9-Trimethyl-3-(2-phenyl-2-propanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)C(C)(C)C4=CC=CC=C4)O
InChI=1S/C25H30O2/c1-16-11-12-20-19(13-16)23-21(26)14-18(15-22(23)27-25(20,4)5)24(2,3)17-9-7-6-8-10-17/h6-11,14-15,19-20,26H,12-13H2,1-5H3/t19-,20-/m1/s1
GZYXCXRHVALIJD-WOJBJXKFSA-N
CSID:8423597, http://www.chemspider.com/Chemical-Structure.8423597.html (accessed 07:45, Mar 29, 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) = 7.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.58 (Adapted Stein & Brown method) Melting Pt (deg C): 192.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.5E-010 (Modified Grain method) Subcooled liquid VP: 5.42E-008 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): 0.00529 log Kow used: 7.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.566E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.70 (KowWin est) Log Kaw used: -6.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6376 Biowin2 (Non-Linear Model) : 0.4869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9192 (months ) Biowin4 (Primary Survey Model) : 3.0710 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1363 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7768 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): 7.23E-006 Pa (5.42E-008 mm Hg) Log Koa (Koawin est ): 14.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.415 Octanol/air (Koa) model: 26.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.937 Mackay model : 0.971 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.9678 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.335 Min 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): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.398E+006 Log Koc: 6.732 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 = 3.856 (BCF = 7177) log Kow used: 7.70 (estimated) Volatilization from Water: Henry LC: 1.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.953E+004 hours (4147 days) Half-Life from Model Lake : 1.086E+006 hours (4.525E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00365 0.364 1000 Water 1.43 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight