- Double-bond stereo
N-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-N-methyl-N'-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]imidoformamide
CC(=CCC/C(=C/CC/C(=C/C/N=C/N(C)CC/C=C(\C)/CCC=C(C)C)/C)/C)C
InChI=1S/C28H48N2/c1-24(2)13-9-15-26(5)17-11-18-28(7)20-21-29-23-30(8)22-12-19-27(6)16-10-14-25(3)4/h13-14,17,19-20,23H,9-12,15-16,18,21-22H2,1-8H3/b26-17+,27-19+,28-20+,29-23+
PYSOMVKWLNTIIA-IMGWONPXSA-N
CSID:8584899, http://www.chemspider.com/Chemical-Structure.8584899.html (accessed 14:12, Apr 19, 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) = 10.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.35 (Adapted Stein & Brown method) Melting Pt (deg C): 81.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.36E-008 (Modified Grain method) Subcooled liquid VP: 3.23E-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): 5.054e-006 log Kow used: 10.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017836 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.006E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.19 (KowWin est) Log Kaw used: -0.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5511 Biowin2 (Non-Linear Model) : 0.0546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2871 (weeks-months) Biowin4 (Primary Survey Model) : 3.2523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0874 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1001 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): 4.31E-005 Pa (3.23E-007 mm Hg) Log Koa (Koawin est ): 11.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0697 Octanol/air (Koa) model: 0.0356 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.716 Mackay model : 0.848 Octanol/air (Koa) model: 0.74 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 540.4186 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.250 Min Ozone Reaction: OVERALL Ozone Rate Constant = 215.000000 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.676 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.336E+007 Log Koc: 7.802 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 = 0.500 (BCF = 3.162) log Kow used: 10.19 (estimated) Volatilization from Water: Henry LC: 0.00261 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.529 hours Half-Life from Model Lake : 197.9 hours (8.247 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00156 0.101 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight