Try beta.chemspider
- 6 of 6 defined stereocentres
(1R,4R,7S,10R,13S,16S)-1,7,13,19,19,20,20,21,21-Nonamethylheptacyclo[14.2.1.1~4,7~.1~10,13~.0~2,15~.0~3,8~.0~9,14~]henicosa-2,8,14-triene
c12c6c(c4c(c1[C@@]3(C)CC[C@@H]2C3(C)C)[C@H]5CC[C@]4(C)C5(C)C)[C@@H]7CC[C@@]6(C)C7(C)C
InChI=1S/C30H42/c1-25(2)16-10-13-28(25,7)22-19(16)23-21(18-12-14-29(23,8)27(18,5)6)24-20(22)17-11-15-30(24,9)26(17,3)4/h16-18H,10-15H2,1-9H3/t16-,17-,18+,28+,29-,30+/m0/s1
FKEPAWZSLMFISU-OFZYOVFOSA-N
CSID:9559022, http://www.chemspider.com/Chemical-Structure.9559022.html (accessed 08:24, Apr 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) = 11.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.05 (Adapted Stein & Brown method) Melting Pt (deg C): 171.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-007 (Modified Grain method) Subcooled liquid VP: 4.23E-006 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): 3.772e-007 log Kow used: 11.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0368e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.817E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.58 (KowWin est) Log Kaw used: -0.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3842 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8098 (recalcitrant) Biowin4 (Primary Survey Model) : 2.1391 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0097 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8496 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.5563 BioHC Half-Life (days) : 3599.8115 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000564 Pa (4.23E-006 mm Hg) Log Koa (Koawin est ): 12.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00532 Octanol/air (Koa) model: 0.274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.161 Mackay model : 0.299 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5382 E-12 cm3/molecule-sec Half-Life = 1.015 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.511E+007 Log Koc: 7.876 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: 11.58 (estimated) Volatilization from Water: Henry LC: 0.00835 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.191 hours Half-Life from Model Lake : 192.4 hours (8.016 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0669 24.4 1000 Water 0.721 4.32e+003 1000 Soil 41.5 8.64e+003 1000 Sediment 57.7 3.89e+004 0 Persistence Time: 1.12e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight