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N-(4-Iodophenyl)-3,3-dimethyl-2-methylenebicyclo[2.2.1]heptane-1-carboxamide
CC1(C2CCC(C2)(C1=C)C(=O)Nc3ccc(cc3)I)C
InChI=1S/C17H20INO/c1-11-16(2,3)12-8-9-17(11,10-12)15(20)19-14-6-4-13(18)5-7-14/h4-7,12H,1,8-10H2,2-3H3,(H,19,20)
FROGBKVYYFNXES-UHFFFAOYSA-N
CSID:2253425, http://www.chemspider.com/Chemical-Structure.2253425.html (accessed 20:29, Apr 26, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.83 (Adapted Stein & Brown method) Melting Pt (deg C): 187.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method) Subcooled liquid VP: 6.24E-007 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): 0.04969 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.262E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -6.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3503 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8332 (months ) Biowin4 (Primary Survey Model) : 3.0692 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4266 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4088 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): 8.32E-005 Pa (6.24E-007 mm Hg) Log Koa (Koawin est ): 12.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0361 Octanol/air (Koa) model: 1.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.566 Mackay model : 0.743 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.9217 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.040 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.028E+004 Log Koc: 4.012 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 = 3.723 (BCF = 5283) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 3.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.652E+005 hours (1.522E+004 days) Half-Life from Model Lake : 3.985E+006 hours (1.66E+005 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.0163 3.98 1000 Water 3.43 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 45.3 1.3e+004 0 Persistence Time: 4.21e+003 hr
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