Try beta.chemspider
- 5 of 5 defined stereocentres
4-{2-[(1R,4aS,4bR,10bS,12aS)-2-Chloro-1,8-dihydroxy-12a-methyl-1,4,4a,4b,5,6,10b,11,12,12a-decahydro-1-chrysenyl]ethyl}benzonitrile
N#Cc1ccc(cc1)CC[C@]4(O)C(\Cl)=C/C[C@H]5[C@H]3[C@@H](c2ccc(O)cc2CC3)CC[C@]45C
InChI=1S/C28H30ClNO2/c1-27-14-13-23-22-9-7-21(31)16-20(22)6-8-24(23)25(27)10-11-26(29)28(27,32)15-12-18-2-4-19(17-30)5-3-18/h2-5,7,9,11,16,23-25,31-32H,6,8,10,12-15H2,1H3/t23-,24-,25+,27+,28+/m1/s1
HRCSIOTYAZWCDQ-XWODRAHCSA-N
CSID:8290174, http://www.chemspider.com/Chemical-Structure.8290174.html (accessed 08:52, Jun 17, 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) = 6.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.68 (Adapted Stein & Brown method) Melting Pt (deg C): 244.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-015 (Modified Grain method) Subcooled liquid VP: 1.41E-012 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): 0.003972 log Kow used: 6.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.697E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.91 (KowWin est) Log Kaw used: -11.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6418 Biowin2 (Non-Linear Model) : 0.2029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3612 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5628 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2523 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2875 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): 1.88E-010 Pa (1.41E-012 mm Hg) Log Koa (Koawin est ): 18.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+004 Octanol/air (Koa) model: 1.16E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.4133 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.908 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.51E+006 Log Koc: 6.545 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 = 4.621 (BCF = 4.181e+004) log Kow used: 6.91 (estimated) Volatilization from Water: Henry LC: 4.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.951E+010 hours (1.229E+009 days) Half-Life from Model Lake : 3.219E+011 hours (1.341E+010 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.00623 1.8 1000 Water 0.826 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.7 3.89e+004 0 Persistence Time: 1.11e+004 hr
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