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- 2 of 2 defined stereocentres
(1S,2R)-N'-{[5-(3-Bromophenyl)-2-furyl]methylene}-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarbohydrazide
Brc4cccc(c3oc(C=NNC(=O)[C@@H]2[C@H](c1ccc(cc1)C(C)(C)C)C2)cc3)c4
InChI=1S/C25H25BrN2O2/c1-25(2,3)18-9-7-16(8-10-18)21-14-22(21)24(29)28-27-15-20-11-12-23(30-20)17-5-4-6-19(26)13-17/h4-13,15,21-22H,14H2,1-3H3,(H,28,29)/t21-,22-/m0/s1
YXCXWNFOMCGJQR-VXKWHMMOSA-N
CSID:5455374, http://www.chemspider.com/Chemical-Structure.5455374.html (accessed 06:52, Jun 13, 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.91 (Adapted Stein & Brown method) Melting Pt (deg C): 251.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.58E-013 (Modified Grain method) Subcooled liquid VP: 1.94E-010 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): 0.0007739 log Kow used: 7.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0035878 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.206E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -9.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2864 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7477 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8008 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3419 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8200 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): 2.59E-008 Pa (1.94E-010 mm Hg) Log Koa (Koawin est ): 16.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 116 Octanol/air (Koa) model: 8.77E+003 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 = 78.3249 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.632E+007 Log Koc: 7.420 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 = 4.475 (BCF = 2.983e+004) log Kow used: 7.24 (estimated) Volatilization from Water: Henry LC: 1.19E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.061E+008 hours (4.422E+006 days) Half-Life from Model Lake : 1.158E+009 hours (4.825E+007 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0106 3.28 1000 Water 0.761 4.32e+003 1000 Soil 43.2 8.64e+003 1000 Sediment 56 3.89e+004 0 Persistence Time: 1.14e+004 hr
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