Try beta.chemspider
- 2 of 4 defined stereocentres
1,1'-[(1R,3S)-3,4-Dimethyl-1,2-cyclobutanediyl]bis(2,4,5-trimethoxybenzene)
C[C@H]1C([C@H](C1c2cc(c(cc2OC)OC)OC)c3cc(c(cc3OC)OC)OC)C
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14?,23?,24-/m0/s1
WCERJEZPIONOJU-VZYUJMJGSA-N
CSID:4477569, http://www.chemspider.com/Chemical-Structure.4477569.html (accessed 17:04, May 21, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.14 (Adapted Stein & Brown method) Melting Pt (deg C): 200.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-009 (Modified Grain method) Subcooled liquid VP: 1.16E-007 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): 0.02977 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00051208 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-011 atm-m3/mole Group Method: 3.38E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.964E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -8.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.566 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4501 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7803 (months ) Biowin4 (Primary Survey Model) : 3.5725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6859 Biowin6 (MITI Non-Linear Model): 0.3406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8021 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): 1.55E-005 Pa (1.16E-007 mm Hg) Log Koa (Koawin est ): 14.566 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.194 Octanol/air (Koa) model: 90.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.875 Mackay model : 0.939 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.5994 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.043E+007 Log Koc: 7.018 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 = 3.727 (BCF = 5330) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 37.43 hours (1.56 days) Half-Life from Model Lake : 579.5 hours (24.15 days) Removal In Wastewater Treatment: Total removal: 90.74 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.92 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0185 1.23 1000 Water 3.84 1.44e+003 1000 Soil 44.5 2.88e+003 1000 Sediment 51.6 1.3e+004 0 Persistence Time: 3.25e+003 hr
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