Try beta.chemspider
- 2 of 3 defined stereocentres
(1S)-1,6-Dimethyl-4-[(2S)-6-methyl-5-hepten-2-yl]-1,2,3,4-tetrahydronaphthalene
Cc1ccc2c(c1)C(CC[C@@H]2C)[C@@H](C)CCC=C(C)C
InChI=1S/C20H30/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,9,11,13,16-17,19H,6,8,10,12H2,1-5H3/t16-,17-,19?/m0/s1
JWQVCYABIGUFIY-YGYNJSFOSA-N
CSID:2273081, http://www.chemspider.com/Chemical-Structure.2273081.html (accessed 05:55, Jun 13, 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) = 8.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.93 (Adapted Stein & Brown method) Melting Pt (deg C): 77.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-005 (Modified Grain method) Subcooled liquid VP: 0.000205 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): 0.0009151 log Kow used: 8.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-002 atm-m3/mole Group Method: 1.07E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.508E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.55 (KowWin est) Log Kaw used: 0.485 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7828 Biowin2 (Non-Linear Model) : 0.7108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3769 (weeks-months) Biowin4 (Primary Survey Model) : 3.2519 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0496 Biowin6 (MITI Non-Linear Model): 0.0600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7304 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0455 BioHC Half-Life (days) : 11.1039 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0273 Pa (0.000205 mm Hg) Log Koa (Koawin est ): 8.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00011 Octanol/air (Koa) model: 2.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00395 Mackay model : 0.0087 Octanol/air (Koa) model: 0.00228 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.8193 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 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): 0.00633 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.649E+005 Log Koc: 5.667 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 = 2.693 (BCF = 493.1) log Kow used: 8.55 (estimated) Volatilization from Water: Henry LC: 0.0107 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.768 hours Half-Life from Model Lake : 157.2 hours (6.549 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00769 0.496 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight