- Double-bond stereo
- 2 of 2 defined stereocentres
2-[2-({(2E,6E)-3,7-Dimethyl-9-[(1S,6R)-1,2,6-trimethyl-2-cyclohexen-1-yl]-2,6-nonadien-1-yl}sulfonyl)ethyl]guanidine
C[C@@H]1CCC=C([C@@]1(C)CC/C(=C/CC/C(=C/CS(=O)(=O)CCN=C(N)N)/C)/C)C
InChI=1S/C23H41N3O2S/c1-18(12-14-23(5)20(3)10-7-11-21(23)4)8-6-9-19(2)13-16-29(27,28)17-15-26-22(24)25/h8,10,13,21H,6-7,9,11-12,14-17H2,1-5H3,(H4,24,25,26)/b18-8+,19-13+/t21-,23-/m1/s1
ZKAIIIOGWKNEAA-DEWOAGJPSA-N
CSID:4943128, http://www.chemspider.com/Chemical-Structure.4943128.html (accessed 03:08, Mar 28, 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) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.61 (Adapted Stein & Brown method) Melting Pt (deg C): 223.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-011 (Modified Grain method) Subcooled liquid VP: 6.9E-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): 0.0155 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.852E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -10.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3619 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0508 (months ) Biowin4 (Primary Survey Model) : 3.0831 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0622 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1352 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): 9.2E-007 Pa (6.9E-009 mm Hg) Log Koa (Koawin est ): 16.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26 Octanol/air (Koa) model: 1.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.1938 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.253 Min Ozone Reaction: OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.670 Min Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.446E+006 Log Koc: 6.537 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 = 3.942 (BCF = 8749) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 6.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.941E+009 hours (8.086E+007 days) Half-Life from Model Lake : 2.117E+010 hours (8.821E+008 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 0.000275 0.213 1000 Water 2.39 1.44e+003 1000 Soil 48.5 2.88e+003 1000 Sediment 49.1 1.3e+004 0 Persistence Time: 5.07e+003 hr
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