Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl [(2R,3R)-3-iodo-1,2,3,4,5,6,7,8-octahydro-2-naphthalenyl]carbamate
COC(=O)N[C@@H]1CC2=C(CCCC2)C[C@H]1I
InChI=1S/C12H18INO2/c1-16-12(15)14-11-7-9-5-3-2-4-8(9)6-10(11)13/h10-11H,2-7H2,1H3,(H,14,15)/t10-,11-/m1/s1
BOHVNHJVNTVKPU-GHMZBOCLSA-N
CSID:5024128, http://www.chemspider.com/Chemical-Structure.5024128.html (accessed 08:40, Apr 23, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.76 (Adapted Stein & Brown method) Melting Pt (deg C): 111.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-005 (Modified Grain method) Subcooled liquid VP: 0.00012 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): 1.563 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.712E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -6.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6675 Biowin2 (Non-Linear Model) : 0.3227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4117 (weeks-months) Biowin4 (Primary Survey Model) : 3.5578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1849 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1153 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): 0.016 Pa (0.00012 mm Hg) Log Koa (Koawin est ): 10.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000188 Octanol/air (Koa) model: 0.00634 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00673 Mackay model : 0.0148 Octanol/air (Koa) model: 0.336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.4611 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.999 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3716 Log Koc: 3.570 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.624 (BCF = 421.2) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 1.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.414E+004 hours (2256 days) Half-Life from Model Lake : 5.908E+005 hours (2.461E+004 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.00815 0.206 1000 Water 15.8 900 1000 Soil 76.4 1.8e+003 1000 Sediment 7.84 8.1e+003 0 Persistence Time: 1.17e+003 hr
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