Try beta.chemspider
- 4 of 4 defined stereocentres
(2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O
InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
LZAZURSABQIKGB-AEKGRLRDSA-N
CSID:65310, http://www.chemspider.com/Chemical-Structure.65310.html (accessed 15:24, Jun 14, 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) = -3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.40 (Adapted Stein & Brown method) Melting Pt (deg C): 239.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-015 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 1e+006 log Kow used: -3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.665E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.91 (KowWin est) Log Kaw used: -21.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0717 Biowin2 (Non-Linear Model) : 0.9705 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8768 (weeks ) Biowin4 (Primary Survey Model) : 4.0641 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6857 Biowin6 (MITI Non-Linear Model): 0.1990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4561 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.19E-011 Pa (2.39E-013 mm Hg) Log Koa (Koawin est ): 17.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E+004 Octanol/air (Koa) model: 1E+005 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 = 133.8281 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.959 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 10 Log Koc: 1.000 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: -3.91 (estimated) Volatilization from Water: Henry LC: 7.36E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.397E+020 hours (5.82E+018 days) Half-Life from Model Lake : 1.524E+021 hours (6.349E+019 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.03e-009 0.267 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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