Try beta.chemspider
- 2 of 2 defined stereocentres
(3aS,4R)-4-(4-Methoxyphenyl)-6-phenyl-2,3,3a,4-tetrahydro-1H-pyrido[3,2,1-jk]carbazole
COc1ccc(cc1)[C@@H]2C=C(n3c4ccccc4c5c3[C@H]2CCC5)c6ccccc6
InChI=1S/C28H25NO/c1-30-21-16-14-19(15-17-21)25-18-27(20-8-3-2-4-9-20)29-26-13-6-5-10-22(26)23-11-7-12-24(25)28(23)29/h2-6,8-10,13-18,24-25H,7,11-12H2,1H3/t24-,25-/m0/s1
KEVGTPADZDHQBH-DQEYMECFSA-N
CSID:1403607, http://www.chemspider.com/Chemical-Structure.1403607.html (accessed 20:10, Jun 5, 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) = 7.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.81 (Adapted Stein & Brown method) Melting Pt (deg C): 225.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-011 (Modified Grain method) Subcooled liquid VP: 5.72E-009 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): 0.001407 log Kow used: 7.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8671e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.501E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.48 (KowWin est) Log Kaw used: -7.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9852 Biowin2 (Non-Linear Model) : 0.9619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0733 (months ) Biowin4 (Primary Survey Model) : 3.1593 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1797 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6860 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): 7.63E-007 Pa (5.72E-009 mm Hg) Log Koa (Koawin est ): 14.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93 Octanol/air (Koa) model: 116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.7363 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.715 Min Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.499E+007 Log Koc: 7.875 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 = 4.149 (BCF = 1.408e+004) log Kow used: 7.48 (estimated) Volatilization from Water: Henry LC: 1.56E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.426E+005 hours (3.094E+004 days) Half-Life from Model Lake : 8.101E+006 hours (3.376E+005 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00142 0.138 1000 Water 1.45 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.64e+003 hr
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