Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,2R,1'R,2'S)-2,2'-[(1S,2S)-1,2-Cyclohexanediyldicarbamoyl]dicyclohexanecarboxylic acid
OC(=O)[C@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1C(O)=O
InChI=1S/C22H34N2O6/c25-19(13-7-1-3-9-15(13)21(27)28)23-17-11-5-6-12-18(17)24-20(26)14-8-2-4-10-16(14)22(29)30/h13-18H,1-12H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t13-,14+,15+,16-,17-,18-/m0/s1
QMUQFKQGPNWQMN-IZPLOLCNSA-N
CSID:5164477, http://www.chemspider.com/Chemical-Structure.5164477.html (accessed 03:57, Jul 6, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.17 (Adapted Stein & Brown method) Melting Pt (deg C): 304.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-016 (Modified Grain method) Subcooled liquid VP: 1.99E-013 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): 24.78 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7592 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 : 4.31E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.321E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -18.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1121 Biowin2 (Non-Linear Model) : 0.9753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8862 (weeks ) Biowin4 (Primary Survey Model) : 4.4201 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3821 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1296 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): 2.65E-011 Pa (1.99E-013 mm Hg) Log Koa (Koawin est ): 21.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+005 Octanol/air (Koa) model: 2.72E+008 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 = 77.5603 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.655 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1786 Log Koc: 3.252 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: 2.29 (estimated) Volatilization from Water: Henry LC: 4.31E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.792E+017 hours (1.163E+016 days) Half-Life from Model Lake : 3.046E+018 hours (1.269E+017 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 8.3e-007 3.31 1000 Water 20.1 360 1000 Soil 79.8 720 1000 Sediment 0.102 3.24e+003 0 Persistence Time: 738 hr
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