Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(7S)-7-(2,3-Dimethoxyphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
[O-]C(=O)C=2\N=C1\N=N/NN1[C@@H](C=2)c3cccc(OC)c3OC
InChI=1S/C13H13N5O4/c1-21-10-5-3-4-7(11(10)22-2)9-6-8(12(19)20)14-13-15-16-17-18(9)13/h3-6,9H,1-2H3,(H,19,20)(H,14,15,17)/p-1/t9-/m0/s1
RNIAIHCXEHGZRT-VIFPVBQESA-M
CSID:5747041, http://www.chemspider.com/Chemical-Structure.5747041.html (accessed 09:17, Jun 8, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.78 (Adapted Stein & Brown method) Melting Pt (deg C): 217.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method) Subcooled liquid VP: 1.55E-008 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): 5302 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70339 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.69E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -15.717 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9397 Biowin2 (Non-Linear Model) : 0.9790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7773 (weeks ) Biowin4 (Primary Survey Model) : 3.9500 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0304 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8930 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): 2.07E-006 Pa (1.55E-008 mm Hg) Log Koa (Koawin est ): 16.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45 Octanol/air (Koa) model: 9.48E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.6008 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.882 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 94.07 Log Koc: 1.973 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 = 0.500 (BCF = 3.162) log Kow used: 0.87 (estimated) Volatilization from Water: Henry LC: 4.69E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.174E+014 hours (9.058E+012 days) Half-Life from Model Lake : 2.372E+015 hours (9.882E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 8.81e-009 1.64 1000 Water 35.6 360 1000 Soil 64.4 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 603 hr
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