- Double-bond stereo
- 2 of 4 defined stereocentres
2-Hydroxy-2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-2,3-dihydro-1,4-naphthalenedione
C[C@@H](CCC[C@@H](C)CCC/C(=C/CC1C(=O)c2ccccc2C(=O)C1(C)O)/C)CCCC(C)C
InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1
IGFQNNFYQDCUDR-HXAIZWIWSA-N
CSID:10128114, http://www.chemspider.com/Chemical-Structure.10128114.html (accessed 08:52, Mar 19, 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) = 9.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.31 (Adapted Stein & Brown method) Melting Pt (deg C): 235.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-014 (Modified Grain method) Subcooled liquid VP: 5.66E-012 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): 2.687e-005 log Kow used: 9.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00057763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.955E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.53 (KowWin est) Log Kaw used: -4.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3541 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9063 (months ) Biowin4 (Primary Survey Model) : 2.9736 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0169 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4128 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): 7.55E-010 Pa (5.66E-012 mm Hg) Log Koa (Koawin est ): 14.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E+003 Octanol/air (Koa) model: 41.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.4564 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.066 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.363E+005 Log Koc: 5.135 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 = 0.500 (BCF = 3.162) log Kow used: 9.53 (estimated) Volatilization from Water: Henry LC: 4.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2594 hours (108.1 days) Half-Life from Model Lake : 2.848E+004 hours (1187 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00489 0.492 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.71e+003 hr
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