- 1 of 1 defined stereocentres
(S)-Cyclopropyl(4-methoxyphenyl)5-pyrimidinylmethanol
COc1ccc(cc1)[C@](c2cncnc2)(C3CC3)O
InChI=1S/C15H16N2O2/c1-19-14-6-4-12(5-7-14)15(18,11-2-3-11)13-8-16-10-17-9-13/h4-11,18H,2-3H2,1H3/t15-/m0/s1
HUTDUHSNJYTCAR-HNNXBMFYSA-N
CSID:599854, http://www.chemspider.com/Chemical-Structure.599854.html (accessed 23:36, Apr 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) = 1.99 Log Kow (Exper. database match) = 1.91 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.26 (Adapted Stein & Brown method) Melting Pt (deg C): 144.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-007 (Modified Grain method) MP (exp database): 110-111 deg C VP (exp database): 2.00E-07 mm Hg at 25 deg C Subcooled liquid VP: 1.39E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 510.2 log Kow used: 1.91 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 650 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5062.3 mg/L Wat Sol (Exper. database match) = 650.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-013 atm-m3/mole Group Method: Incomplete Exper Database: 1.56E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.792E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (exp database) Log Kaw used: -9.195 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5735 Biowin2 (Non-Linear Model) : 0.4736 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3625 (weeks-months) Biowin4 (Primary Survey Model) : 3.4016 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3223 Biowin6 (MITI Non-Linear Model): 0.1248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2683 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): 0.000185 Pa (1.39E-006 mm Hg) Log Koa (Koawin est ): 11.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0162 Octanol/air (Koa) model: 0.0313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.369 Mackay model : 0.564 Octanol/air (Koa) model: 0.714 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.5535 E-12 cm3/molecule-sec Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.658 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.8 Log Koc: 2.413 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 = 0.771 (BCF = 5.898) log Kow used: 1.91 (expkow database) Volatilization from Water: Henry LC: 1.56E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.009E+007 hours (2.504E+006 days) Half-Life from Model Lake : 6.555E+008 hours (2.731E+007 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000224 9.32 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.37e+003 hr
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