Try beta.chemspider
- Charge
- 3 of 3 defined stereocentres
(1R,2R,4S)-Spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-ene-2-carboxylate
C1CC12[C@H]3C[C@H]([C@H]2C=C3)C(=O)[O-]
InChI=1S/C10H12O2/c11-9(12)7-5-6-1-2-8(7)10(6)3-4-10/h1-2,6-8H,3-5H2,(H,11,12)/p-1/t6-,7-,8-/m1/s1
GUQRBBFSKQZSRM-BWZBUEFSSA-M
CSID:10065151, http://www.chemspider.com/Chemical-Structure.10065151.html (accessed 15:41, May 9, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.93 (Adapted Stein & Brown method) Melting Pt (deg C): 76.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00224 (Modified Grain method) Subcooled liquid VP: 0.00694 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): 673.9 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 576.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.182E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -4.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5581 Biowin2 (Non-Linear Model) : 0.4006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9888 (weeks ) Biowin4 (Primary Survey Model) : 3.8430 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5813 Biowin6 (MITI Non-Linear Model): 0.4248 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2999 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.925 Pa (0.00694 mm Hg) Log Koa (Koawin est ): 7.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.24E-006 Octanol/air (Koa) model: 9.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000117 Mackay model : 0.000259 Octanol/air (Koa) model: 0.000744 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.6941 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.080 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.000188 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.89 Log Koc: 1.924 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 = 0.500 (BCF = 3.162) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 3.98E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1886 hours (78.6 days) Half-Life from Model Lake : 2.069E+004 hours (861.9 days) Removal In Wastewater Treatment: Total removal: 4.27 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.108 1.03 1000 Water 26.1 360 1000 Soil 73.5 720 1000 Sediment 0.297 3.24e+003 0 Persistence Time: 453 hr
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