Try beta.chemspider
- Double-bond stereo
- 1 of 2 defined stereocentres
(1E,7E,8aR)-3,3,6,6-Tetramethyl-3,6,8a,9,10,11,12,12a-octahydro-4,5,1,8-benzodithiadiazecine
CC1(/C=N/[C@@H]2CCCCC2/N=C/C(SS1)(C)C)C
InChI=1S/C14H24N2S2/c1-13(2)9-15-11-7-5-6-8-12(11)16-10-14(3,4)18-17-13/h9-12H,5-8H2,1-4H3/b15-9+,16-10+/t11-,12?/m1/s1
WCSIDOQPWXODDH-JSMRQMHESA-N
CSID:169218, http://www.chemspider.com/Chemical-Structure.169218.html (accessed 09:38, Apr 30, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.38 (Adapted Stein & Brown method) Melting Pt (deg C): 143.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-006 (Modified Grain method) Subcooled liquid VP: 6.34E-005 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): 0.03708 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.050454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.098E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -3.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2443 Biowin2 (Non-Linear Model) : 0.0112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1463 (months ) Biowin4 (Primary Survey Model) : 3.1304 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1314 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4729 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): 0.00845 Pa (6.34E-005 mm Hg) Log Koa (Koawin est ): 9.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000355 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0276 Octanol/air (Koa) model: 0.093 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.9638 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.201E+005 Log Koc: 5.080 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 = 4.358 (BCF = 2.281e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 1.74E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 58.47 hours (2.436 days) Half-Life from Model Lake : 779.3 hours (32.47 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0117 1.06 1000 Water 1.88 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.32e+003 hr
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