- 1 of 1 defined stereocentres
(1R)-6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
Clc3ccc1c(c2c(n1)[C@H](C(=O)O)CCC2)c3
InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1
KBAOXJSNMBNBHM-SECBINFHSA-N
CSID:5427833, http://www.chemspider.com/Chemical-Structure.5427833.html (accessed 11:36, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.87 (Adapted Stein & Brown method) Melting Pt (deg C): 173.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-008 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 63.12 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.423 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.149E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -9.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6283 Biowin2 (Non-Linear Model) : 0.3197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6557 (weeks-months) Biowin4 (Primary Survey Model) : 3.5707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1553 Biowin6 (MITI Non-Linear Model): 0.0575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1089 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): 0.000363 Pa (2.72E-006 mm Hg) Log Koa (Koawin est ): 13.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00827 Octanol/air (Koa) model: 3.93 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.23 Mackay model : 0.398 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.2846 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.314 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1635 Log Koc: 3.214 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: 3.48 (estimated) Volatilization from Water: Henry LC: 4.62E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.003E+008 hours (8.344E+006 days) Half-Life from Model Lake : 2.185E+009 hours (9.102E+007 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 4.75e-005 1.24 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.805 8.1e+003 0 Persistence Time: 1.84e+003 hr
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