Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,3S,3aS,6aS,7S,9aR,9bS)-6a-Isocyano-3-(2-isothiocyanato-2-methylpropyl)-1,7-dimethyl-4-methylenedodecahydro-1H-phenalene
CC(C)(\N=C=S)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23
InChI=1S/C22H32N2S/c1-14-9-10-22(23-6)16(3)7-8-18-15(2)11-17(19(14)20(18)22)12-21(4,5)24-13-25/h15-20H,1,7-12H2,2-5H3/t15-,16-,17-,18+,19-,20-,22-/m0/s1
OEPGPFHWYCXFOB-XQOOQLJESA-N
CSID:10480882, http://www.chemspider.com/Chemical-Structure.10480882.html (accessed 01:49, Jul 2, 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) = 8.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.57 (Adapted Stein & Brown method) Melting Pt (deg C): 137.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-006 (Modified Grain method) Subcooled liquid VP: 2.74E-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): 0.0001391 log Kow used: 8.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00033608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.813E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.91 (KowWin est) Log Kaw used: 0.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2099 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9869 (months ) Biowin4 (Primary Survey Model) : 3.0264 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0233 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6351 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): 0.00365 Pa (2.74E-005 mm Hg) Log Koa (Koawin est ): 8.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000821 Octanol/air (Koa) model: 0.000183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0288 Mackay model : 0.0616 Octanol/air (Koa) model: 0.0144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.9185 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.606 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.985E+005 Log Koc: 5.475 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 = 2.194 (BCF = 156.2) log Kow used: 8.91 (estimated) Volatilization from Water: Henry LC: 0.0267 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.968 hours Half-Life from Model Lake : 179.8 hours (7.492 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0277 2.82 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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