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ChemSpider ID: |
1168
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Empirical Formula: |
C22H35NO2
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Molecular Weight: |
345.5188
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Nominal Mass: |
345
Da
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Average Mass: |
345.5188
Da
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Monoisotopic Mass: |
345.266779
Da
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Systematic Name: |
9-[2-(1,6-dimethyl-2-piperidyl)vinyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-3-one
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SMILES: |
O=C3OC(C4C(C=CC1N(C)C(C)CCC1)C2C(CCCC2)CC34)C
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InChI: |
InChI=1/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3
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InChIKey: |
FMPNFDSPHNUFOS-UHFFFAOYAM
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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:
4.64
XLogP:
5.40
ALOGPS:
4.57
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.64
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ACD/LogD (pH 7.4): |
2.89
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ACD/BCF (pH 5.5): |
2
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ACD/BCF (pH 7.4): |
35.15
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ACD/KOC (pH 5.5): |
8.04
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ACD/KOC (pH 7.4): |
141.66
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#H bond acceptors: |
3
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#H bond donors: |
0
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
29.54
Å2
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Index of Refraction: |
1.565
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Molar Refractivity: |
104.78
cm3
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Molar Volume: |
321.2
cm3
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Polarizability: |
41.53
10-24cm3
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Surface Tension: |
41.7
dyne/cm
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Density: |
1.075
g/cm3
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Flash Point: |
142.9
°C
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Enthalpy of Vaporization: |
73.21
kJ/mol
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Boiling Point: |
469.6
°C at 760 mmHg
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Vapour Pressure: |
5.41E-09
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 445.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12E-008 (Modified Grain method)
Subcooled liquid VP: 6.33E-007 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): 8.055
log Kow used: 4.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.57531 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.57E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.197E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.59 (KowWin est)
Log Kaw used: -4.836 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.426
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5520
Biowin2 (Non-Linear Model) : 0.4897
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3210 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2902 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2141
Biowin6 (MITI Non-Linear Model): 0.0076
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0972
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): 8.44E-005 Pa (6.33E-007 mm Hg)
Log Koa (Koawin est ): 9.426
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0355
Octanol/air (Koa) model: 0.000655
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.562
Mackay model : 0.74
Octanol/air (Koa) model: 0.0498
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 195.1785 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 202.7785 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.258E+005
Log Koc: 5.354
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 = 2.835 (BCF = 684.4)
log Kow used: 4.59 (estimated)
Volatilization from Water:
Henry LC: 3.57E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3050 hours (127.1 days)
Half-Life from Model Lake : 3.343E+004 hours (1393 days)
Removal In Wastewater Treatment:
Total removal: 60.67 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.11 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0307 0.811 1000
Water 14.6 900 1000
Soil 72 1.8e+003 1000
Sediment 13.4 8.1e+003 0
Persistence Time: 1.23e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 1, 0, 0, 0, 27, 0, 6, 2, 0, 2, 1, 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 | 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 | 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 | 0.01 |
| 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 |
| 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 | 0.01 |
| 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 |
| 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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