Try beta.chemspider
- 1 of 2 defined stereocentres
(6R)-6-(Dimethylamino)-4,4-diphenyl-3-heptanol
CCC(C(C[C@@H](C)N(C)C)(c1ccccc1)c2ccccc2)O
InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3/t17-,20?/m1/s1
QIRAYNIFEOXSPW-DIAVIDTQSA-N
CSID:178760, http://www.chemspider.com/Chemical-Structure.178760.html (accessed 03:47, May 8, 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) = 4.16 Log Kow (Exper. database match) = 4.27 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.48 (Adapted Stein & Brown method) Melting Pt (deg C): 137.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-008 (Modified Grain method) MP (exp database): 127 deg C Subcooled liquid VP: 1.79E-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): 24.17 log Kow used: 4.27 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.916E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (exp database) Log Kaw used: -8.711 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6250 Biowin2 (Non-Linear Model) : 0.3443 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2479 (months ) Biowin4 (Primary Survey Model) : 3.0962 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0107 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5562 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): 2.39E-005 Pa (1.79E-007 mm Hg) Log Koa (Koawin est ): 12.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 2.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.6218 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.140 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.895E+004 Log Koc: 4.590 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 = 1.938 (BCF = 86.68) log Kow used: 4.27 (expkow database) Volatilization from Water: Henry LC: 4.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.171E+007 hours (9.045E+005 days) Half-Life from Model Lake : 2.368E+008 hours (9.867E+006 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.00107 2.28 1000 Water 8.19 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.71 1.3e+004 0 Persistence Time: 2.96e+003 hr
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