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13358-11-7
[RN]
4,7-Ethano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-
BICYCLO(2.2.2)OCT-5-ENE-2,3-DICARBOXIMIDE, N-(2-ETHYLHEXYL)-1-ISOPROPYL-4-METHYL
Bicyclo(2.2.2)oct-5-ene-2,3-dicarboximide, N-(2-ethylhexyl)-1-isopropyl-4-methyl-
Synepirin 500
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
6.25
XLogP:
4.70
|
# of Rule of 5 Violations: |
1
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|
ACD/LogD (pH 5.5): |
6.25
|
ACD/LogD (pH 7.4): |
6.25
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|
ACD/BCF (pH 5.5): |
32966.12
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ACD/BCF (pH 7.4): |
32966.12
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|
ACD/KOC (pH 5.5): |
59650.92
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ACD/KOC (pH 7.4): |
59650.92
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#H bond acceptors: |
3
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#H bond donors: |
0
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|
#Freely Rotating Bonds: |
7
|
Polar Surface Area: |
37.38
Å2
|
|
Index of Refraction: |
1.518
|
Molar Refractivity: |
101.11
cm3
|
|
Molar Volume: |
333.1
cm3
|
Polarizability: |
40.08
10-24cm3
|
|
Surface Tension: |
38.8
dyne/cm
|
Density: |
1.037
g/cm3
|
|
Flash Point: |
166.5
°C
|
Enthalpy of Vaporization: |
70.37
kJ/mol
|
|
Boiling Point: |
445.7
°C at 760 mmHg
|
Vapour Pressure: |
3.87E-08
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.07
Log Kow (Exper. database match) = 5.96
Exper. Ref: Chem Inspect Test Inst (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 482.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.37E-010 (Modified Grain method)
Subcooled liquid VP: 7.44E-008 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): 0.0536
log Kow used: 5.96 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.020686 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Imides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.18E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.948E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.96 (exp database)
Log Kaw used: -4.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3236
Biowin2 (Non-Linear Model) : 0.0293
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3097 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3114 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0439
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0579
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): 9.92E-006 Pa (7.44E-008 mm Hg)
Log Koa (Koawin est ): 10.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.302
Octanol/air (Koa) model: 0.00465
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.916
Mackay model : 0.96
Octanol/air (Koa) model: 0.271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.8266 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.286 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.422E+005
Log Koc: 5.153
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 = 3.889 (BCF = 7748)
log Kow used: 5.96 (expkow database)
Volatilization from Water:
Henry LC: 1.18E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 924.2 hours (38.51 days)
Half-Life from Model Lake : 1.024E+004 hours (426.6 days)
Removal In Wastewater Treatment:
Total removal: 91.98 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.21 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 0.0431 2.53 1000
Water 4.18 900 1000
Soil 37.7 1.8e+003 1000
Sediment 58.1 8.1e+003 0
Persistence Time: 2.48e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 33, 0, 0, 2, 1, 2, 2, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.42 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1; | 1p4g | 0.00 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor; | 1m2z | 0.10 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.01 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.03 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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