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1 hit(s) found in 0.06 seconds
Search term: NRHBEGWPKVFGRH-UHFFFAOYAA
Found by InChIKey (full match)
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ChemSpider ID: |
23739
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Empirical Formula: |
C24H42O7
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Molecular Weight: |
442.5861
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Nominal Mass: |
442
Da
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Average Mass: |
442.5861
Da
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Monoisotopic Mass: |
442.293054
Da
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Systematic Name: |
[2-(4,5-dihydroxy-3-oxo-2-furyl)-2-hydroxy-ethyl] octadecanoate
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SMILES: |
O=C1C(\O)=C(\O)OC1C(O)COC(=O)CCCCCCCCCCCCCCCCC
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InChI: |
InChI=1/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,28-29H,2-18H2,1H3
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InChIKey: |
NRHBEGWPKVFGRH-UHFFFAOYAA
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Std. InChI: |
InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,28-29H,2-18H2,1H3
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Std. InChIKey: |
NRHBEGWPKVFGRH-UHFFFAOYSA-N
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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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ACD/LogP: |
6.89
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
5.27
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ACD/LogD (pH 7.4): |
3.68
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ACD/BCF (pH 5.5): |
2416.61
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ACD/BCF (pH 7.4): |
62.52
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ACD/KOC (pH 5.5): |
3184.92
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ACD/KOC (pH 7.4): |
82.4
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#H bond acceptors: |
7
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#H bond donors: |
3
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#Freely Rotating Bonds: |
23
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Polar Surface Area: |
80.29
Å2
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Index of Refraction: |
1.516
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Molar Refractivity: |
118.89
cm3
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Molar Volume: |
393.2
cm3
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Polarizability: |
47.13
10-24cm3
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Surface Tension: |
48.9
dyne/cm
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Density: |
1.125
g/cm3
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Flash Point: |
181.3
°C
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Enthalpy of Vaporization: |
97.87
kJ/mol
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Boiling Point: |
567.6
°C at 760 mmHg
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Vapour Pressure: |
3.02E-15
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 594.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.85E-017 (Modified Grain method)
Subcooled liquid VP: 1.31E-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): 0.004218
log Kow used: 7.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3431e-005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.93E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.316E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.15 (KowWin est)
Log Kaw used: -5.922 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.072
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9551
Biowin2 (Non-Linear Model) : 0.8926
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1084 (weeks )
Biowin4 (Primary Survey Model) : 4.0636 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1440
Biowin6 (MITI Non-Linear Model): 0.9537
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6752
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.75E-012 Pa (1.31E-014 mm Hg)
Log Koa (Koawin est ): 13.072
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E+006
Octanol/air (Koa) model: 2.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 191.9715 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.669 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec
Half-Life = 1.310 Days (at 7E11 mol/cm3)
Half-Life = 31.433 Hrs
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 : 52.82
Log Koc: 1.723
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.107 (BCF = 1278)
log Kow used: 7.15 (estimated)
Volatilization from Water:
Henry LC: 2.93E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.204E+004 hours (1752 days)
Half-Life from Model Lake : 4.588E+005 hours (1.912E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.90 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.12 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 0.0468 1.28 1000
Water 4.03 360 1000
Soil 29.5 720 1000
Sediment 66.4 3.24e+003 0
Persistence Time: 1.23e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 5, 2, 0, 2, 4, 35, 0, 4, 0, 2, 4, 2, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| 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 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| 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 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 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 | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
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