- Double-bond stereo
- 2 of 2 defined stereocentres
(2S,3R)-3-Chloro-2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,5,7-trihydroxy-3-(3-methyl-2-buten-1-yl)-2,3-dihydro-1,4-naphthalenedione
CC(=CCC/C(=C/C[C@@]1(C(=O)c2cc(cc(c2C(=O)[C@]1(CC=C(C)C)Cl)O)O)O)/C)C
InChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)22(29)19-13-18(27)14-20(28)21(19)23(30)24(25,26)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3/b17-10+/t24-,25-/m0/s1
DRVVWOVFACYRGZ-GFNWSNCPSA-N
CSID:4947971, http://www.chemspider.com/Chemical-Structure.4947971.html (accessed 00:33, Sep 30, 2023)
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) = 6.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.46 (Adapted Stein & Brown method) Melting Pt (deg C): 251.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-015 (Modified Grain method) Subcooled liquid VP: 4.86E-013 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): 0.05225 log Kow used: 6.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 195.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.869E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.52 (KowWin est) Log Kaw used: -10.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3008 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6818 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8303 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1174 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1747 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): 6.48E-011 Pa (4.86E-013 mm Hg) Log Koa (Koawin est ): 17.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E+004 Octanol/air (Koa) model: 4.3E+004 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 = 468.8891 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.424 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 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 : 1.691E+004 Log Koc: 4.228 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 = 3.477 (BCF = 2999) log Kow used: 6.52 (estimated) Volatilization from Water: Henry LC: 4.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.673E+009 hours (1.114E+008 days) Half-Life from Model Lake : 2.917E+010 hours (1.215E+009 days) Removal In Wastewater Treatment: Total removal: 93.46 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.69 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 0.000735 0.153 1000 Water 1.04 4.32e+003 1000 Soil 42 8.64e+003 1000 Sediment 57 3.89e+004 0 Persistence Time: 9.95e+003 hr
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