Try beta.chemspider
1,1'-[(5-Isopropyl-2,2-dimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl)imino]di(2-propanol)
CC(C)c1c2c(c3c4c(c(ncn4)N(CC(C)O)CC(C)O)sc3n1)CC(OC2)(C)C
InChI=1S/C23H32N4O3S/c1-12(2)18-16-10-30-23(5,6)7-15(16)17-19-20(31-22(17)26-18)21(25-11-24-19)27(8-13(3)28)9-14(4)29/h11-14,28-29H,7-10H2,1-6H3
NXAUCXXODAHPJW-UHFFFAOYSA-N
CSID:3469466, http://www.chemspider.com/Chemical-Structure.3469466.html (accessed 11:48, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.03 (Adapted Stein & Brown method) Melting Pt (deg C): 249.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.74E-016 (Modified Grain method) Subcooled liquid VP: 1.6E-013 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): 0.302 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 642.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.112E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -16.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0716 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6972 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4505 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9867 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): 2.13E-011 Pa (1.6E-013 mm Hg) Log Koa (Koawin est ): 19.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+005 Octanol/air (Koa) model: 1.61E+007 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 = 64.8539 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.979 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 : 119.5 Log Koc: 2.077 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 = 1.010 (BCF = 10.23) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 4.29E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.878E+015 hours (1.199E+014 days) Half-Life from Model Lake : 3.139E+016 hours (1.308E+015 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 8.2e-006 3.96 1000 Water 6.48 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.213 3.89e+004 0 Persistence Time: 6.66e+003 hr
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