Try beta.chemspider
3,3'-(2,2-Propanediyl)bis(1-allyl-2,5-dimethyl-1H-pyrrole)
Cc1cc(c(n1CC=C)C)C(C)(C)c2cc(n(c2C)CC=C)C
InChI=1S/C21H30N2/c1-9-11-22-15(3)13-19(17(22)5)21(7,8)20-14-16(4)23(12-10-2)18(20)6/h9-10,13-14H,1-2,11-12H2,3-8H3
NGTHHIFRAVJLJQ-UHFFFAOYSA-N
CSID:1913015, http://www.chemspider.com/Chemical-Structure.1913015.html (accessed 14:12, Apr 24, 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) = 7.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.54 (Adapted Stein & Brown method) Melting Pt (deg C): 145.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-007 (Modified Grain method) Subcooled liquid VP: 1.49E-005 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): 0.002042 log Kow used: 7.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.795E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.87 (KowWin est) Log Kaw used: -3.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6345 Biowin2 (Non-Linear Model) : 0.3068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0015 (months ) Biowin4 (Primary Survey Model) : 2.9722 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1751 Biowin6 (MITI Non-Linear Model): 0.0293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7244 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): 0.00199 Pa (1.49E-005 mm Hg) Log Koa (Koawin est ): 11.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00151 Octanol/air (Koa) model: 0.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0517 Mackay model : 0.108 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.3466 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.186E+006 Log Koc: 6.340 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 = 3.623 (BCF = 4201) log Kow used: 7.87 (estimated) Volatilization from Water: Henry LC: 2.79E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 371.6 hours (15.48 days) Half-Life from Model Lake : 4201 hours (175.1 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00937 0.924 1000 Water 1.42 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight