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- 5 of 5 defined stereocentres
(3aR,5R,6S,6aS)-6-Chloro-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nitrosotetrahydrofuro[2,3-d][1,3]dioxole
O=N[C@@]2(Cl)[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@@H]1OC(C)(C)OC1
InChI=1S/C12H18ClNO6/c1-10(2)16-5-6(18-10)7-12(13,14-15)8-9(17-7)20-11(3,4)19-8/h6-9H,5H2,1-4H3/t6-,7-,8+,9-,12-/m1/s1
URAVTYJBSSAKOV-LOLAFCHLSA-N
CSID:8885238, http://www.chemspider.com/Chemical-Structure.8885238.html (accessed 07:00, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.91 (Adapted Stein & Brown method) Melting Pt (deg C): 125.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-005 (Modified Grain method) Subcooled liquid VP: 0.000462 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): 34.28 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.386E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -12.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7989 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6662 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0791 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7480 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): 0.0616 Pa (0.000462 mm Hg) Log Koa (Koawin est ): 15.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E-005 Octanol/air (Koa) model: 1.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00176 Mackay model : 0.00388 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.0872 E-12 cm3/molecule-sec Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.562 (BCF = 36.48) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 5.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.998E+011 hours (8.326E+009 days) Half-Life from Model Lake : 2.18E+012 hours (9.083E+010 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.11e-008 6.57 1000 Water 7.26 4.32e+003 1000 Soil 92.6 8.64e+003 1000 Sediment 0.176 3.89e+004 0 Persistence Time: 6.31e+003 hr
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