Try beta.chemspider
- 6 of 6 defined stereocentres
(3S,3aR,3bS,4S,7S,7aS)-4-(2-Isothiocyanato-2-propanyl)-3,7-dimethyloctahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzene
C[C@H]1CC[C@]23[C@H]1[C@H]2[C@H](CC[C@@H]3C)C(C)(C)N=C=S
InChI=1S/C16H25NS/c1-10-7-8-16-11(2)5-6-12(14(16)13(10)16)15(3,4)17-9-18/h10-14H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,16-/m0/s1
PFDINSDEWOBSRZ-HFVXDEDMSA-N
CSID:9509489, http://www.chemspider.com/Chemical-Structure.9509489.html (accessed 18:42, Apr 29, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.80 (Adapted Stein & Brown method) Melting Pt (deg C): 94.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000137 (Modified Grain method) Subcooled liquid VP: 0.000642 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): 0.04932 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.629E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -0.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2543 Biowin2 (Non-Linear Model) : 0.0151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1928 (months ) Biowin4 (Primary Survey Model) : 3.1608 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2064 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4335 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): 0.0856 Pa (0.000642 mm Hg) Log Koa (Koawin est ): 6.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.5E-005 Octanol/air (Koa) model: 1.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00126 Mackay model : 0.0028 Octanol/air (Koa) model: 0.000124 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.0986 E-12 cm3/molecule-sec Half-Life = 1.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.081 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.036E+004 Log Koc: 4.015 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 = 4.354 (BCF = 2.262e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 0.0141 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.724 hours Half-Life from Model Lake : 154.9 hours (6.454 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.51 percent Total to Air: 2.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.338 36.2 1000 Water 1.79 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 62.6 1.3e+004 0 Persistence Time: 3.91e+003 hr
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