Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,2S,4R)-2-Chlorobicyclo[2.2.1]heptane
C1C[C@H]2C[C@@H]1C[C@@H]2Cl
InChI=1S/C7H11Cl/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m1/s1
PJWBUKHIZPKRJF-VQVTYTSYSA-N
CSID:19959621, http://www.chemspider.com/Chemical-Structure.19959621.html (accessed 05:19, Jun 1, 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) = 3.25 Log Kow (Exper. database match) = 3.35 Exper. Ref: Lodge,KB (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 148.80 (Adapted Stein & Brown method) Melting Pt (deg C): -36.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods) MP (exp database): -5 deg C BP (exp database): 66 @ 30 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 126 log Kow used: 3.35 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-003 atm-m3/mole Group Method: 1.12E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.124E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (exp database) Log Kaw used: -0.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5740 Biowin2 (Non-Linear Model) : 0.3321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7373 (weeks-months) Biowin4 (Primary Survey Model) : 3.5587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4409 Biowin6 (MITI Non-Linear Model): 0.2097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4597 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): 277 Pa (2.08 mm Hg) Log Koa (Koawin est ): 3.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-008 Octanol/air (Koa) model: 1.54E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.91E-007 Mackay model : 8.65E-007 Octanol/air (Koa) model: 1.23E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2775 E-12 cm3/molecule-sec Half-Life = 2.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.28E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.3 Log Koc: 2.676 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.642E-015 L/mol-sec Kb Half-Life at pH 8: 1.338E+013 years Kb Half-Life at pH 7: 1.338E+014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.879 (BCF = 75.77) log Kow used: 3.35 (expkow database) Volatilization from Water: Henry LC: 0.00873 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.243 hours Half-Life from Model Lake : 109.4 hours (4.558 days) Removal In Wastewater Treatment: Total removal: 78.48 percent Total biodegradation: 0.06 percent Total sludge adsorption: 6.23 percent Total to Air: 72.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.5 48.6 1000 Water 28 900 1000 Soil 59 1.8e+003 1000 Sediment 1.43 8.1e+003 0 Persistence Time: 285 hr
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