Try beta.chemspider
- 2 of 2 defined stereocentres
N,N-Di[(2R)-2-butanyl]-4-biphenylcarboxamide
CC[C@@H](C)N([C@H](C)CC)C(=O)c1ccc(cc1)c2ccccc2
InChI=1S/C21H27NO/c1-5-16(3)22(17(4)6-2)21(23)20-14-12-19(13-15-20)18-10-8-7-9-11-18/h7-17H,5-6H2,1-4H3/t16-,17-/m1/s1
CQISCKNZIWUPIB-IAGOWNOFSA-N
CSID:1621907, http://www.chemspider.com/Chemical-Structure.1621907.html (accessed 17:56, May 16, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.90 (Adapted Stein & Brown method) Melting Pt (deg C): 159.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-008 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.3269 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.573E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -6.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9385 Biowin2 (Non-Linear Model) : 0.9571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4831 (weeks-months) Biowin4 (Primary Survey Model) : 3.6116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0088 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9705 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): 0.000195 Pa (1.46E-006 mm Hg) Log Koa (Koawin est ): 12.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0154 Octanol/air (Koa) model: 0.261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.358 Mackay model : 0.552 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.0088 E-12 cm3/molecule-sec Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.917 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.164E+005 Log Koc: 5.066 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 = 3.375 (BCF = 2370) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 4.49E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.294E+005 hours (9558 days) Half-Life from Model Lake : 2.503E+006 hours (1.043E+005 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.0315 5.83 1000 Water 7.11 900 1000 Soil 62.9 1.8e+003 1000 Sediment 30 8.1e+003 0 Persistence Time: 2.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight