Try beta.chemspider
- 2 of 3 defined stereocentres
1-[(5xi)-Abieta-8,11,13-trien-18-yl]-3-(4-methoxyphenyl)urea
CC(C)c1ccc2c(c1)CCC3[C@@]2(CCC[C@@]3(C)CNC(=O)Nc4ccc(cc4)OC)C
InChI=1S/C28H38N2O2/c1-19(2)20-7-13-24-21(17-20)8-14-25-27(3,15-6-16-28(24,25)4)18-29-26(31)30-22-9-11-23(32-5)12-10-22/h7,9-13,17,19,25H,6,8,14-16,18H2,1-5H3,(H2,29,30,31)/t25?,27-,28+/m0/s1
SZCUAQITTPFEBX-JOTUXTEUSA-N
CSID:17463682, http://www.chemspider.com/Chemical-Structure.17463682.html (accessed 12:27, May 4, 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) = 8.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.06 (Adapted Stein & Brown method) Melting Pt (deg C): 235.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-012 (Modified Grain method) Subcooled liquid VP: 1.63E-009 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): 0.0001926 log Kow used: 8.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8189e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.640E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.18 (KowWin est) Log Kaw used: -9.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4140 Biowin2 (Non-Linear Model) : 0.0389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6066 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8539 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1155 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3380 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): 2.17E-007 Pa (1.63E-009 mm Hg) Log Koa (Koawin est ): 17.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.8 Octanol/air (Koa) model: 8.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.2493 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.838E+006 Log Koc: 6.264 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 = 3.194 (BCF = 1563) log Kow used: 8.18 (estimated) Volatilization from Water: Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.08E+008 hours (4.501E+006 days) Half-Life from Model Lake : 1.178E+009 hours (4.91E+007 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00522 3.66 1000 Water 0.646 4.32e+003 1000 Soil 48.2 8.64e+003 1000 Sediment 51.2 3.89e+004 0 Persistence Time: 1.32e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight