Try beta.chemspider
- 2 of 3 defined stereocentres
(1S,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acrylate
C[C@]12CC[C@H](C1(C)C)CC2OC(=O)C=C
InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10?,13+/m0/s1
PSGCQDPCAWOCSH-BOURZNODSA-N
CSID:83966, http://www.chemspider.com/Chemical-Structure.83966.html (accessed 21:39, Jun 15, 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.80 (Adapted Stein & Brown method) Melting Pt (deg C): 43.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0077 (Modified Grain method) MP (exp database): 97 deg C BP (exp database): 120 @ 15 mm Hg deg C Subcooled liquid VP: 0.0385 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): 10.04 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-004 atm-m3/mole Group Method: 3.79E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.102E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -2.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4547 Biowin2 (Non-Linear Model) : 0.6646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4548 (weeks-months) Biowin4 (Primary Survey Model) : 3.4693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6753 Biowin6 (MITI Non-Linear Model): 0.5868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4009 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): 5.13 Pa (0.0385 mm Hg) Log Koa (Koawin est ): 6.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E-007 Octanol/air (Koa) model: 4.24E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.11E-005 Mackay model : 4.68E-005 Octanol/air (Koa) model: 3.39E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9040 E-12 cm3/molecule-sec Half-Life = 0.633 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.593 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.39E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 980.2 Log Koc: 2.991 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.928E-002 L/mol-sec Kb Half-Life at pH 8: 1.139 years Kb Half-Life at pH 7: 11.392 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.543 (BCF = 349.1) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 3.79E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 23.77 hours Half-Life from Model Lake : 380.3 hours (15.85 days) Removal In Wastewater Treatment: Total removal: 41.36 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.79 percent Total to Air: 1.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.588 13.8 1000 Water 14.5 900 1000 Soil 79.3 1.8e+003 1000 Sediment 5.59 8.1e+003 0 Persistence Time: 1.09e+003 hr
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