Try beta.chemspider
(2,3-Diphenyl-2-cyclopropen-1-ylidene)malononitrile
N#C/C(C#N)=C/3\C(c1ccccc1)=C\3\c2ccccc2
InChI=1S/C18H10N2/c19-11-15(12-20)18-16(13-7-3-1-4-8-13)17(18)14-9-5-2-6-10-14/h1-10H
DLNMMNDBMSBFEW-UHFFFAOYSA-N
CSID:9474760, http://www.chemspider.com/Chemical-Structure.9474760.html (accessed 10:12, May 20, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.64 (Adapted Stein & Brown method) Melting Pt (deg C): 167.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-008 (Modified Grain method) Subcooled liquid VP: 1.05E-006 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): 1.306 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.121E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -7.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4967 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5165 (weeks-months) Biowin4 (Primary Survey Model) : 3.3602 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1811 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3181 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): 0.00014 Pa (1.05E-006 mm Hg) Log Koa (Koawin est ): 12.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0214 Octanol/air (Koa) model: 0.692 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.436 Mackay model : 0.632 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1689 E-12 cm3/molecule-sec Half-Life = 1.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.999 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024300 E-17 cm3/molecule-sec Half-Life = 47.160 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.399E+005 Log Koc: 5.146 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 = 2.879 (BCF = 756.5) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 3.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.406E+006 hours (1.003E+005 days) Half-Life from Model Lake : 2.625E+007 hours (1.094E+006 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 0.00507 27.3 1000 Water 9.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 10.1 8.1e+003 0 Persistence Time: 2.03e+003 hr
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