Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,2R,3S)-2,3-Bis({[dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)cyclobutanamine
O([Si](C)(C(C)(C)C)C)C[C@@H]1[C@H](C[C@H]1N)CO[Si](C(C)(C)C)(C)C
InChI=1S/C18H41NO2Si2/c1-17(2,3)22(7,8)20-12-14-11-16(19)15(14)13-21-23(9,10)18(4,5)6/h14-16H,11-13,19H2,1-10H3/t14-,15-,16-/m1/s1
NQOYBRQIFPVJIL-BZUAXINKSA-N
CSID:9307238, http://www.chemspider.com/Chemical-Structure.9307238.html (accessed 03:31, Apr 27, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.26 (Adapted Stein & Brown method) Melting Pt (deg C): 106.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.97E-005 (Modified Grain method) Subcooled liquid VP: 0.000311 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): 0.2653 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 916.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.866E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -3.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3623 Biowin2 (Non-Linear Model) : 0.0117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0045 (months ) Biowin4 (Primary Survey Model) : 3.0652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0295 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4005 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): 0.0415 Pa (0.000311 mm Hg) Log Koa (Koawin est ): 10.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E-005 Octanol/air (Koa) model: 0.0028 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00261 Mackay model : 0.00575 Octanol/air (Koa) model: 0.183 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.4088 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.546 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00418 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.457E+005 Log Koc: 5.163 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 = 4.095 (BCF = 1.243e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 3.64E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 307 hours (12.79 days) Half-Life from Model Lake : 3508 hours (146.2 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.0561 5.09 1000 Water 2.41 1.44e+003 1000 Soil 34.3 2.88e+003 1000 Sediment 63.2 1.3e+004 0 Persistence Time: 4.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight