Try beta.chemspider
1-Abieta-8,11,13-trien-18-yl-3-(2-furylmethyl)thiourea
CC(C)c1ccc2c(c1)CCC3C2(CCCC3(C)CNC(=S)NCc4ccco4)C
InChI=1S/C26H36N2OS/c1-18(2)19-8-10-22-20(15-19)9-11-23-25(3,12-6-13-26(22,23)4)17-28-24(30)27-16-21-7-5-14-29-21/h5,7-8,10,14-15,18,23H,6,9,11-13,16-17H2,1-4H3,(H2,27,28,30)
JPHDWAUVGVRBES-UHFFFAOYSA-N
CSID:3817176, http://www.chemspider.com/Chemical-Structure.3817176.html (accessed 17:40, Jun 3, 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) = 7.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.28 (Adapted Stein & Brown method) Melting Pt (deg C): 213.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 2.4E-008 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): 0.006736 log Kow used: 7.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5328e-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 : 2.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.958E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.63 (KowWin est) Log Kaw used: -5.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4970 Biowin2 (Non-Linear Model) : 0.0677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6326 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9966 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2188 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9162 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): 3.2E-006 Pa (2.4E-008 mm Hg) Log Koa (Koawin est ): 13.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.937 Octanol/air (Koa) model: 9.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.8167 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.228 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.707E+006 Log Koc: 6.887 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 = 3.953 (BCF = 8976) log Kow used: 7.63 (estimated) Volatilization from Water: Henry LC: 2.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.553E+004 hours (1897 days) Half-Life from Model Lake : 4.969E+005 hours (2.07E+004 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.004 0.941 1000 Water 0.766 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.1 3.89e+004 0 Persistence Time: 1.07e+004 hr
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