- 2 of 2 defined stereocentres
4-[(3R,4S)-4-(4-Hydroxyphenyl)-3-hexanyl]phenol
Oc1ccc(cc1)[C@H]([C@H](c2ccc(O)cc2)CC)CC CopyCopied
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+ CopyCopied
PBBGSZCBWVPOOL-HDICACEKSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
201-518-1 [EINECS]
227-082-2 [EINECS]
4,4'-Dihydroxy-a,b-diethyldiphenylethane
4-[(3R,4S)-4-(4-Hydroxyphenyl)hexan-3-yl]phenol
5776-72-7 [RN]
Hexestrol [INN]
Isohexestrol
meso-4,4'-(1,2-Diethylethylene)diphenol
phenol, 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]-
rel-4,4'-[(1R,2S)-1,2-Diethyl-1,2-ethanediyl]bisphenol
Synoestrol
Vitestrol
3,4-Bis(p-hydroxyphenyl)hexane
4,4'-(1, 2-Diethylethylene)diphenol
4,4'-Dihydroxy-α, β-diethyldiphenylethane
4,4'-Dihydroxy-γ, δ-diphenylhexane
4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
4-[(2S,1R)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
4-[1-ethyl-2-(4-hydroxyphenyl)-(1S,2R)-butyl]phenol
4-[1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
4-[1-Ethyl-2-(4-hydroxy-phenyl)-butyl]-phenol
5635-50-7 [RN]
84-16-2 [RN]
Bibenzyl, Cycloestrol, Dihydro-stilbestro
Bibenzyl, α, α'-diethyl-4,4'-dihydroxy-
CAS-84-16-2
Cycloestrol
Dihydrodiethylstilbestrol
Dihydrostilbestrol
Estra-Plex
Estrifar
Extra-plex
Hexane, 3,4-bis(p-hydroxyphenyl)-
Hexanoestrol
Hexestrofen
Hexestrol (VAN)
Hexestrol(Bibenzyl)
hexoestrol
Hexron
Hormoestrol
meso hexestrol
meso-3, 4-Bis(p-hydroxyphenyl)-n-hexane
meso-3, 4-Di(p-hydroxyphenyl)-n-hexane
meso-3,4-Bis(p-hydroxyphenyl)-n-hexane
meso-3,4-Di(p-hydroxyphenyl)-n-hexane
meso-Hexestrol
Mesohexestrol
Phenol, 4, 4'- (1,2-diethylethylene)di-, meso-
Phenol, 4,4'- (1,2-diethyl-1,2-ethanediyl)bis-, (R*, S*)-
Phenol, 4,4'-((1R,2S)-1,2-diethyl-1,2-ethanediyl)bis-, rel-
Phenol, 4,4'-(1,2-diethylethylene)di-
Sinestrol
Stilbestrol, dihydro-
Synthovo
Syntrogene
γ, δ-Di(p-hydroxyphenyl)hexane
γ,δ-Di(p-hydroxyphenyl)-hexane
HSDB 2149 [DBID]
NCGC00016334-01 [DBID]
NSC 9894 [DBID]
NSC9894 [DBID]
ZINC00056547 [DBID]
ZINC00056548 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.95 (Adapted Stein & Brown method) Melting Pt (deg C): 147.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-008 (Modified Grain method) MP (exp database): 186.5 deg C Subcooled liquid VP: 5.72E-007 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): 1.149 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 12 mg/L (37 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8367 mg/L Wat Sol (Exper. database match) = 12.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-011 atm-m3/mole Group Method: 1.07E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.623E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -9.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9598 Biowin2 (Non-Linear Model) : 0.8948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5647 (weeks-months) Biowin4 (Primary Survey Model) : 3.4000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1821 Biowin6 (MITI Non-Linear Model): 0.1280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0358 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): 7.63E-005 Pa (5.72E-007 mm Hg) Log Koa (Koawin est ): 14.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.587 Mackay model : 0.759 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.9925 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.442 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.692E+005 Log Koc: 5.755 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 = 3.609 (BCF = 4065) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 1.07E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.997E+007 hours (3.749E+006 days) Half-Life from Model Lake : 9.815E+008 hours (4.09E+007 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.000291 2.88 1000 Water 4.94 900 1000 Soil 57 1.8e+003 1000 Sediment 38 8.1e+003 0 Persistence Time: 2.87e+003 hr
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