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1-[4-(Adamantan-1-yl)-2-methylphenyl]-3-butylthiourea
CCCCNC(=S)Nc1ccc(cc1C)C23CC4CC(C2)CC(C4)C3
InChI=1S/C22H32N2S/c1-3-4-7-23-21(25)24-20-6-5-19(8-15(20)2)22-12-16-9-17(13-22)11-18(10-16)14-22/h5-6,8,16-18H,3-4,7,9-14H2,1-2H3,(H2,23,24,25)
SMHKNLHZFKIIAB-UHFFFAOYSA-N
CSID:2199827, http://www.chemspider.com/Chemical-Structure.2199827.html (accessed 03:02, Jul 4, 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) = 7.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.31 (Adapted Stein & Brown method) Melting Pt (deg C): 190.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-009 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 0.05464 log Kow used: 7.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8015e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.844E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.05 (KowWin est) Log Kaw used: -4.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7671 Biowin2 (Non-Linear Model) : 0.7915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3683 (weeks-months) Biowin4 (Primary Survey Model) : 3.5858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2160 Biowin6 (MITI Non-Linear Model): 0.0300 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6451 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): 5.75E-005 Pa (4.31E-007 mm Hg) Log Koa (Koawin est ): 11.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0522 Octanol/air (Koa) model: 0.113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.653 Mackay model : 0.807 Octanol/air (Koa) model: 0.9 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.5913 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.105E+005 Log Koc: 5.043 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 = 4.738 (BCF = 5.473e+004) log Kow used: 7.05 (estimated) Volatilization from Water: Henry LC: 5.98E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1851 hours (77.11 days) Half-Life from Model Lake : 2.035E+004 hours (847.8 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.0236 1.62 1000 Water 2.1 900 1000 Soil 29.5 1.8e+003 1000 Sediment 68.4 8.1e+003 0 Persistence Time: 3.06e+003 hr
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