Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl thiocyanatoacetate
C[C@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)CSC#N
InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1
IXEVGHXRXDBAOB-GBIKHYSHSA-N
CSID:191330, http://www.chemspider.com/Chemical-Structure.191330.html (accessed 02:24, Jul 7, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 345.22 (Adapted Stein & Brown method) Melting Pt (deg C): 110.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-005 (Modified Grain method) BP (exp database): 95 @ 0.06 mm Hg deg C Subcooled liquid VP: 0.000171 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): 14.21 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.865E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -4.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4332 Biowin2 (Non-Linear Model) : 0.5110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3552 (weeks-months) Biowin4 (Primary Survey Model) : 3.4043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5721 Biowin6 (MITI Non-Linear Model): 0.3530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1544 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): 0.0228 Pa (0.000171 mm Hg) Log Koa (Koawin est ): 8.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000132 Octanol/air (Koa) model: 0.00013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00473 Mackay model : 0.0104 Octanol/air (Koa) model: 0.0103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.9575 E-12 cm3/molecule-sec Half-Life = 1.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.890 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 632 Log Koc: 2.801 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.773E+000 L/mol-sec Kb Half-Life at pH 8: 4.525 days Kb Half-Life at pH 7: 45.246 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.188 (BCF = 154) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 2.6E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3586 hours (149.4 days) Half-Life from Model Lake : 3.925E+004 hours (1636 days) Removal In Wastewater Treatment: Total removal: 20.09 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.563 25.8 1000 Water 15.6 900 1000 Soil 81.8 1.8e+003 1000 Sediment 2.04 8.1e+003 0 Persistence Time: 1.25e+003 hr
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