Try beta.chemspider
2,2'-(Iminodi-3,1-propanediyl)bis(4,4-dimethyl-1,3(2H,4H)-isoquinolinedione)
CC1(c2ccccc2C(=O)N(C1=O)CCCNCCCN3C(=O)c4ccccc4C(C3=O)(C)C)C
InChI=1S/C28H33N3O4/c1-27(2)21-13-7-5-11-19(21)23(32)30(25(27)34)17-9-15-29-16-10-18-31-24(33)20-12-6-8-14-22(20)28(3,4)26(31)35/h5-8,11-14,29H,9-10,15-18H2,1-4H3
BVBLBGFQYTUFKY-UHFFFAOYSA-N
CSID:4956775, http://www.chemspider.com/Chemical-Structure.4956775.html (accessed 16:27, Apr 25, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 762.25 (Adapted Stein & Brown method) Melting Pt (deg C): 335.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-018 (Modified Grain method) Subcooled liquid VP: 3.49E-015 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): 0.9726 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.820E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -19.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3071 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7484 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1703 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5809 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): 4.65E-013 Pa (3.49E-015 mm Hg) Log Koa (Koawin est ): 22.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.45E+006 Octanol/air (Koa) model: 1.33E+010 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 = 136.5680 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.32E+004 Log Koc: 4.920 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 = 2.026 (BCF = 106.1) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.56E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.185E+017 hours (3.41E+016 days) Half-Life from Model Lake : 8.929E+018 hours (3.72E+017 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 2.03e-006 1.88 1000 Water 4.72 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.574 3.89e+004 0 Persistence Time: 7.64e+003 hr
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