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ChemSpider ID: |
4788131
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Empirical Formula: |
C25H27ClN4O3
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Molecular Weight: |
466.9599
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Nominal Mass: |
466
Da
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Average Mass: |
466.9599
Da
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Monoisotopic Mass: |
466.177168
Da
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Systematic Name: |
(E)-{2-(4-chlorophenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxopyrrolidin-3-ylidene}(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methanolate
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SMILES: |
Clc1ccc(cc1)C4N(C(=O)C(=O)\C4=C(\[O-])c2c(nc3c(cccn23)C)C)CCC[NH+](C)C
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InChI: |
InChI=1/C25H27ClN4O3/c1-15-7-5-13-29-20(16(2)27-24(15)29)22(31)19-21(17-8-10-18(26)11-9-17)30(25(33)23(19)32)14-6-12-28(3)4/h5,7-11,13,21,31H,6,12,14H2,1-4H3/b22-19+
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InChIKey: |
QBEPZNWWEJEVIG-ZBJSNUHEBV
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Std. InChI: |
InChI=1S/C25H27ClN4O3/c1-15-7-5-13-29-20(16(2)27-24(15)29)22(31)19-21(17-8-10-18(26)11-9-17)30(25(33)23(19)32)14-6-12-28(3)4/h5,7-11,13,21,31H,6,12,14H2,1-4H3/b22-19+
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Std. InChIKey: |
QBEPZNWWEJEVIG-ZBJSNUHESA-N
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 699.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 305.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.13E-020 (Modified Grain method)
Subcooled liquid VP: 9.88E-017 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): 1.645
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.79174 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Alcohols
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.04E-025 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.663E-020 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -23.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.419
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6158
Biowin2 (Non-Linear Model) : 0.0523
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6619 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9185 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1882
Biowin6 (MITI Non-Linear Model): 0.0008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5358
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): 1.32E-014 Pa (9.88E-017 mm Hg)
Log Koa (Koawin est ): 26.419
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E+008
Octanol/air (Koa) model: 6.44E+013
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 = 254.3035 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.505 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
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 : 2929
Log Koc: 3.467
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 = 1.869 (BCF = 73.99)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 2.04E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.202E+021 hours (2.584E+020 days)
Half-Life from Model Lake : 6.766E+022 hours (2.819E+021 days)
Removal In Wastewater Treatment:
Total removal: 9.87 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.72 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 8.04e-009 0.673 1000
Water 5.25 4.32e+003 1000
Soil 94.4 8.64e+003 1000
Sediment 0.366 3.89e+004 0
Persistence Time: 7.31e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 1, 2, 11, 7, 8, 1, 17, 3, 0, 0, 2, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
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