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1 hit(s) found in 0.11 seconds
Search term: BFQGVDDCANBDQU-UHFFFAOYAR
Found by InChIKey (full match)
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1-Oxa-6-thiacycloheptadecan-17-one
1899-05-4
[RN]
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ACD/LogP: |
4.67
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
4.67
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ACD/LogD (pH 7.4): |
4.67
|
|
ACD/BCF (pH 5.5): |
2079.02
|
ACD/BCF (pH 7.4): |
2079.02
|
|
ACD/KOC (pH 5.5): |
8251.25
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ACD/KOC (pH 7.4): |
8251.25
|
|
#H bond acceptors: |
2
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
0
|
Polar Surface Area: |
51.6
Å2
|
|
Index of Refraction: |
1.46
|
Molar Refractivity: |
79.07
cm3
|
|
Molar Volume: |
288.5
cm3
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Polarizability: |
31.34
10-24cm3
|
|
Surface Tension: |
30.6
dyne/cm
|
Density: |
0.944
g/cm3
|
|
Flash Point: |
210.7
°C
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Enthalpy of Vaporization: |
69.33
kJ/mol
|
|
Boiling Point: |
436.8
°C at 760 mmHg
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Vapour Pressure: |
7.84E-08
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 397.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.07E-006 (Modified Grain method)
Subcooled liquid VP: 9.55E-006 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): 0.2177
log Kow used: 5.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.83 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.86E-005 atm-m3/mole
Group Method: 1.99E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.409E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.75 (KowWin est)
Log Kaw used: -3.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7920
Biowin2 (Non-Linear Model) : 0.9616
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7373 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6836 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5215
Biowin6 (MITI Non-Linear Model): 0.6030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6723
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): 0.00127 Pa (9.55E-006 mm Hg)
Log Koa (Koawin est ): 8.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00236
Octanol/air (Koa) model: 0.000182
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0784
Mackay model : 0.159
Octanol/air (Koa) model: 0.0143
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.9463 E-12 cm3/molecule-sec
Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.571 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.105E+004
Log Koc: 4.044
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 = 3.727 (BCF = 5334)
log Kow used: 5.75 (estimated)
Volatilization from Water:
Henry LC: 1.99E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 487.3 hours (20.3 days)
Half-Life from Model Lake : 5455 hours (227.3 days)
Removal In Wastewater Treatment:
Total removal: 90.73 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.97 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 0.137 7.14 1000
Water 5.38 900 1000
Soil 40.6 1.8e+003 1000
Sediment 53.9 8.1e+003 0
Persistence Time: 2.2e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 26, 0, 2, 0, 0, 2, 1, 0, 0, 0, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.08 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.05 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 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 | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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