|
|
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
1592317
|
|
Empirical Formula: |
C27H34N3O5
|
|
Molecular Weight: |
480.5754
|
|
Nominal Mass: |
480
Da
|
|
Average Mass: |
480.5754
Da
|
|
Monoisotopic Mass: |
480.249298
Da
|
|
|
|
Systematic Name: |
2-isopentyl-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-yl-ethyl]-1,3-dioxo-isoindoline-5-carboxamide
|
|
SMILES: |
O=C2c1ccc(cc1C(=O)N2CCC(C)C)C(=O)NC[C@H](c3ccc(OC)cc3)[NH+]4CCOCC4
|
|
InChI: |
InChI=1/C27H33N3O5/c1-18(2)10-11-30-26(32)22-9-6-20(16-23(22)27(30)33)25(31)28-17-24(29-12-14-35-15-13-29)19-4-7-21(34-3)8-5-19/h4-9,16,18,24H,10-15,17H2,1-3H3,(H,28,31)/p+1/t24-/m1/s1
|
|
InChIKey: |
WUBNLDRYVATLPT-CBWWHVSOBD
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
LogP: |
ACD/LogP:
2.69
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
1.41
|
ACD/LogD (pH 7.4): |
2.6
|
|
ACD/BCF (pH 5.5): |
3.43
|
ACD/BCF (pH 7.4): |
52.82
|
|
ACD/KOC (pH 5.5): |
36.49
|
ACD/KOC (pH 7.4): |
561.55
|
|
#H bond acceptors: |
8
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
9
|
Polar Surface Area: |
76.15
Å2
|
|
Index of Refraction: |
|
Molar Refractivity: |
cm3
|
|
Molar Volume: |
cm3
|
Polarizability: |
10-24cm3
|
|
Surface Tension: |
dyne/cm
|
Density: |
g/cm3
|
|
Flash Point: |
351.6
°C
|
Enthalpy of Vaporization: |
96.83
kJ/mol
|
|
Boiling Point: |
657.8
°C at 760 mmHg
|
Vapour Pressure: |
3.54E-17
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 726.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.63E-017 (Modified Grain method)
Subcooled liquid VP: 3.27E-014 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): 0.7585
log Kow used: 3.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.941 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 : 1.36E-021 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.356E-017 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.64 (KowWin est)
Log Kaw used: -19.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.895
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3087
Biowin2 (Non-Linear Model) : 0.0108
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7636 (months )
Biowin4 (Primary Survey Model) : 3.1406 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2506
Biowin6 (MITI Non-Linear Model): 0.0012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3275
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): 4.36E-012 Pa (3.27E-014 mm Hg)
Log Koa (Koawin est ): 22.895
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E+005
Octanol/air (Koa) model: 1.93E+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 = 224.4547 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.572 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 : 4.705E+004
Log Koc: 4.673
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 = 2.100 (BCF = 125.9)
log Kow used: 3.64 (estimated)
Volatilization from Water:
Henry LC: 1.36E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.428E+017 hours (3.928E+016 days)
Half-Life from Model Lake : 1.028E+019 hours (4.285E+017 days)
Removal In Wastewater Treatment:
Total removal: 16.63 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.42 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 4.5e-007 1.14 1000
Water 8.97 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 1.1 1.3e+004 0
Persistence Time: 2.86e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 10, 0, 0, 0, 0, 11, 7, 14, 1, 15, 4, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.03 |
| 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 | 0.00 |
| 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 | 0.00 |
| 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 | 0.00 |
| 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 |
|
|