Try beta.chemspider
- 2 of 4 defined stereocentres
(5xi,9xi)-Abieta-7,13-dien-18-al
CC(C)C1=CC2=CCC3[C@](CCC[C@@]3(C2CC1)C)(C)C=O
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17?,18?,19-,20+/m0/s1
HOFSYSONRIGEAC-GHBBCFCZSA-N
CSID:4933372, http://www.chemspider.com/Chemical-Structure.4933372.html (accessed 15:29, May 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.52 (Adapted Stein & Brown method) Melting Pt (deg C): 113.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-005 (Modified Grain method) Subcooled liquid VP: 0.000109 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): 0.07345 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2207 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.37E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.492E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -1.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.676 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5279 Biowin2 (Non-Linear Model) : 0.9355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1642 (months ) Biowin4 (Primary Survey Model) : 3.3242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5131 Biowin6 (MITI Non-Linear Model): 0.2675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9822 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): 0.0145 Pa (0.000109 mm Hg) Log Koa (Koawin est ): 7.676 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000206 Octanol/air (Koa) model: 1.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0074 Mackay model : 0.0162 Octanol/air (Koa) model: 0.00093 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.1310 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.912 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.897E+004 Log Koc: 4.690 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 = 4.080 (BCF = 1.203e+004) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 0.000837 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.911 hours Half-Life from Model Lake : 173.7 hours (7.236 days) Removal In Wastewater Treatment: Total removal: 92.94 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.75 percent Total to Air: 0.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000452 0.0266 1000 Water 2.25 1.44e+003 1000 Soil 40.1 2.88e+003 1000 Sediment 57.7 1.3e+004 0 Persistence Time: 3.45e+003 hr
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