Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-3-[(4S,7R,7aR)-3,7-Dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylaldehyde
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C=O
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
RJZWGDPBGWGJNU-MTXIQXFFSA-N
CSID:4945178, http://www.chemspider.com/Chemical-Structure.4945178.html (accessed 00:48, Apr 25, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.27 (Adapted Stein & Brown method) Melting Pt (deg C): 60.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000696 (Modified Grain method) Subcooled liquid VP: 0.00147 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): 2.648 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.551E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -1.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9282 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months) Biowin4 (Primary Survey Model) : 3.7294 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5976 Biowin6 (MITI Non-Linear Model): 0.4038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2847 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): 0.196 Pa (0.00147 mm Hg) Log Koa (Koawin est ): 6.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-005 Octanol/air (Koa) model: 1.14E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000553 Mackay model : 0.00122 Octanol/air (Koa) model: 9.12E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.5286 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 577.895447 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.856 Min Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1491 Log Koc: 3.174 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 = 3.017 (BCF = 1040) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 0.000356 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.938 hours Half-Life from Model Lake : 166.9 hours (6.952 days) Removal In Wastewater Treatment: Total removal: 73.39 percent Total biodegradation: 0.60 percent Total sludge adsorption: 69.15 percent Total to Air: 3.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00284 0.0462 1000 Water 8.91 900 1000 Soil 77 1.8e+003 1000 Sediment 14 8.1e+003 0 Persistence Time: 1.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight