Try beta.chemspider
31,33-Dimethyl-2,5,8,17,20,23-hexaoxapentacyclo[22.6.2.2~9,16~.0~10,15~.0~25,30~]tetratriaconta-1(31),9(34),10,12,14,16(33),24(32),25,27,29-decaene
Cc1cc2c3ccccc3c1OCCOCCOc4cc(c(c5c4cccc5)OCCOCCO2)C
InChI=1S/C30H32O6/c1-21-19-27-23-7-3-5-9-25(23)29(21)35-17-13-31-12-16-34-28-20-22(2)30(26-10-6-4-8-24(26)28)36-18-14-32-11-15-33-27/h3-10,19-20H,11-18H2,1-2H3
RVYVNCZJWLQKPT-UHFFFAOYSA-N
CSID:4402297, http://www.chemspider.com/Chemical-Structure.4402297.html (accessed 08:56, Apr 25, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 633.92 (Adapted Stein & Brown method) Melting Pt (deg C): 275.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-014 (Modified Grain method) Subcooled liquid VP: 9.51E-012 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): 0.0001123 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-015 atm-m3/mole Group Method: 1.41E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.503E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -12.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4572 Biowin2 (Non-Linear Model) : 0.3451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7199 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3654 Biowin6 (MITI Non-Linear Model): 0.0576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6243 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): 1.27E-009 Pa (9.51E-012 mm Hg) Log Koa (Koawin est ): 19.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E+003 Octanol/air (Koa) model: 4.27E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.3344 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.701E+006 Log Koc: 6.231 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 = 4.500 (BCF = 3.164e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 1.41E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.178E+009 hours (3.824E+008 days) Half-Life from Model Lake : 1.001E+011 hours (4.172E+009 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.00372 1 1000 Water 0.882 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.6 3.89e+004 0 Persistence Time: 1.08e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight