Try beta.chemspider
- Double-bond stereo
4,4'-[(1Z,3Z)-2,3-Diisocyano-1,3-butadiene-1,4-diyl]di(1,2-benzenediol)
[C-]#[N+]/C(=C\c1cc(c(cc1)O)O)/C(=C/c2cc(c(cc2)O)O)/[N+]#[C-]
InChI=1S/C18H12N2O4/c1-19-13(7-11-3-5-15(21)17(23)9-11)14(20-2)8-12-4-6-16(22)18(24)10-12/h3-10,21-24H/b13-7-,14-8-
ZKYALRSZGHMWMS-PVRNWPCDSA-N
CSID:4948279, http://www.chemspider.com/Chemical-Structure.4948279.html (accessed 00:26, May 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.37 (Adapted Stein & Brown method) Melting Pt (deg C): 193.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) Subcooled liquid VP: 8.86E-009 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): 31.65 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.997E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -19.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0583 Biowin2 (Non-Linear Model) : 0.8904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7169 (weeks-months) Biowin4 (Primary Survey Model) : 3.5444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0778 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4393 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): 1.18E-006 Pa (8.86E-009 mm Hg) Log Koa (Koawin est ): 22.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54 Octanol/air (Koa) model: 1.45E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.7010 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.358 Min Ozone Reaction: OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.098 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.36E+006 Log Koc: 6.134 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 = 2.049 (BCF = 112) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 1.54E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.804E+017 hours (2.835E+016 days) Half-Life from Model Lake : 7.423E+018 hours (3.093E+017 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 1.48e-012 0.00163 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.983 8.1e+003 0 Persistence Time: 1.85e+003 hr
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