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ChemSpider ID: |
4874828
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Empirical Formula: |
C24H25NO6
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Molecular Weight: |
423.4584
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Nominal Mass: |
423
Da
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Average Mass: |
423.4584
Da
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Monoisotopic Mass: |
423.168188
Da
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Systematic Name: |
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl (2E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
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SMILES: |
O=C2c1ccccc1C(=O)N2COC(=O)\C=C\c3ccc(OCCCC)c(OCC)c3
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InChI: |
InChI=1/C24H25NO6/c1-3-5-14-30-20-12-10-17(15-21(20)29-4-2)11-13-22(26)31-16-25-23(27)18-8-6-7-9-19(18)24(25)28/h6-13,15H,3-5,14,16H2,1-2H3/b13-11+
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InChIKey: |
UOABQGWNZCRAQP-ACCUITESBU
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Std. InChI: |
InChI=1S/C24H25NO6/c1-3-5-14-30-20-12-10-17(15-21(20)29-4-2)11-13-22(26)31-16-25-23(27)18-8-6-7-9-19(18)24(25)28/h6-13,15H,3-5,14,16H2,1-2H3/b13-11+
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Std. InChIKey: |
UOABQGWNZCRAQP-ACCUITESSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 614.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.09E-014 (Modified Grain method)
Subcooled liquid VP: 3.12E-011 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): 0.08049
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013036 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylates
Imides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.74E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.908E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -10.951 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0924
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5857 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8890 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5043
Biowin6 (MITI Non-Linear Model): 0.1789
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2020
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): 4.16E-009 Pa (3.12E-011 mm Hg)
Log Koa (Koawin est ): 16.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 721
Octanol/air (Koa) model: 3.4E+003
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 = 77.6224 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.2824 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.654 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.599 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
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 : 3190
Log Koc: 3.504
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 8.321E-002 L/mol-sec
Kb Half-Life at pH 8: 96.401 days
Kb Half-Life at pH 7: 2.639 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.298 (BCF = 1986)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 2.74E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.397E+009 hours (1.832E+008 days)
Half-Life from Model Lake : 4.797E+010 hours (1.999E+009 days)
Removal In Wastewater Treatment:
Total removal: 82.88 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.17 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 0.0386 2.94 1000
Water 8.43 900 1000
Soil 62.6 1.8e+003 1000
Sediment 28.9 8.1e+003 0
Persistence Time: 1.94e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 10, 1, 0, 0, 0, 10, 7, 6, 2, 15, 4, 1, 0, 2, 0, 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 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 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 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 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 | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 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 | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
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