Try beta.chemspider
- Double-bond stereo
- 3 of 8 defined stereocentres
(8xi,9xi,14xi,17alpha,19E)-19-(Carbamoylhydrazono)-3,5,14-trihydroxycard-20(22)-enolide
C[C@]12CCC3C(C1(CC[C@H]2C4=CC(=O)OC4)O)CCC5([C@@]3(CCC(C5)O)/C=N/NC(=O)N)O
InChI=1S/C24H35N3O6/c1-21-6-3-17-18(24(21,32)9-5-16(21)14-10-19(29)33-12-14)4-8-23(31)11-15(28)2-7-22(17,23)13-26-27-20(25)30/h10,13,15-18,28,31-32H,2-9,11-12H2,1H3,(H3,25,27,30)/b26-13+/t15?,16-,17?,18?,21+,22-,23?,24?/m0/s1
GFJQQPYCTIQFPJ-URCLZVGLSA-N
CSID:21353183, http://www.chemspider.com/Chemical-Structure.21353183.html (accessed 10:10, Jun 10, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.92 (Adapted Stein & Brown method) Melting Pt (deg C): 286.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-019 (Modified Grain method) Subcooled liquid VP: 9.03E-017 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): 47.29 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1178e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.464E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -16.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1250 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6309 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3173 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5575 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): 1.2E-014 Pa (9.03E-017 mm Hg) Log Koa (Koawin est ): 17.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E+008 Octanol/air (Koa) model: 2.74E+004 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 = 82.7536 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 4165 Log Koc: 3.620 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: 0.14 (estimated) Volatilization from Water: Henry LC: 3.03E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.151E+015 hours (1.73E+014 days) Half-Life from Model Lake : 4.529E+016 hours (1.887E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0321 1.69 1000 Water 55.2 4.32e+003 1000 Soil 44.7 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 1.23e+003 hr
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