Try beta.chemspider
11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-1,2,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-3H-naphtho[2',1':4,5]cyclohepta[1,2-a]naphthalen-3-one
CC1(C2CCC3(CC4=CCC5C(C(=O)CCC5(C4CCC3C2(CCC1OC)C)C)(C)C)C)C
InChI=1S/C31H50O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-24,26H,10-19H2,1-8H3
DJDONKFPLSVJGI-UHFFFAOYSA-N
CSID:246069, http://www.chemspider.com/Chemical-Structure.246069.html (accessed 21:55, Apr 28, 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) = 7.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.32 (Adapted Stein & Brown method) Melting Pt (deg C): 202.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-009 (Modified Grain method) Subcooled liquid VP: 2.83E-007 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): 0.00026 log Kow used: 7.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.676E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.88 (KowWin est) Log Kaw used: -3.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7291 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1025 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3925 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0855 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1972 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): 3.77E-005 Pa (2.83E-007 mm Hg) Log Koa (Koawin est ): 10.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0795 Octanol/air (Koa) model: 0.0216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.864 Octanol/air (Koa) model: 0.633 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.2502 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.774E+006 Log Koc: 6.249 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 = 3.606 (BCF = 4039) log Kow used: 7.88 (estimated) Volatilization from Water: Henry LC: 2.11E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 61.35 hours (2.556 days) Half-Life from Model Lake : 848.1 hours (35.34 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00208 0.47 1000 Water 0.761 4.32e+003 1000 Soil 39.6 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.06e+004 hr
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