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1 hit(s) found in 0.08 seconds
Search term: GDDAJHJRAKOILH-CUKJDEOPBB
Found by InChIKey (full match)
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ChemSpider ID: |
4936287
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Empirical Formula: |
C8H14
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Molecular Weight: |
110.1968
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Nominal Mass: |
110
Da
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Average Mass: |
110.1968
Da
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Monoisotopic Mass: |
110.10955
Da
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Systematic Name: |
(2Z,5E)-octa-2,5-diene
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SMILES: |
C(=C\C/C=C/CC)\C
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InChI: |
InChI=1/C8H14/c1-3-5-7-8-6-4-2/h3,5-6,8H,4,7H2,1-2H3/b5-3-,8-6+
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InChIKey: |
GDDAJHJRAKOILH-CUKJDEOPBB
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Std. InChI: |
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5-6,8H,4,7H2,1-2H3/b5-3-,8-6+
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Std. InChIKey: |
GDDAJHJRAKOILH-CUKJDEOPSA-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: |
3.97
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
3.97
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ACD/LogD (pH 7.4): |
3.97
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ACD/BCF (pH 5.5): |
612.33
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ACD/BCF (pH 7.4): |
612.33
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ACD/KOC (pH 5.5): |
3439.76
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ACD/KOC (pH 7.4): |
3439.76
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#H bond acceptors: |
0
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#H bond donors: |
0
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
0
Å2
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Index of Refraction: |
1.443
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Molar Refractivity: |
39.22
cm3
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Molar Volume: |
147.8
cm3
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Polarizability: |
15.55
10-24cm3
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Surface Tension: |
23.3
dyne/cm
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Density: |
0.745
g/cm3
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Flash Point: |
15.1
°C
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Enthalpy of Vaporization: |
34.64
kJ/mol
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Boiling Point: |
123.3
°C at 760 mmHg
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Vapour Pressure: |
16.2
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 134.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 10.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.57
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 130.74 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.14E-001 atm-m3/mole
Group Method: 1.94E-001 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.013E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: 1.229 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9119
Biowin2 (Non-Linear Model) : 0.9941
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5523 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2269 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5087
Biowin6 (MITI Non-Linear Model): 0.5881
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2006
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4023
BioHC Half-Life (days) : 2.5249
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.27E+003 Pa (9.56 mm Hg)
Log Koa (Koawin est ): 2.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.35E-009
Octanol/air (Koa) model: 1E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.5E-008
Mackay model : 1.88E-007
Octanol/air (Koa) model: 8.02E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.9713 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 130.1713 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.986 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.37E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 506.7
Log Koc: 2.705
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 = 2.257 (BCF = 180.7)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 0.194 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.074 hours
Half-Life from Model Lake : 99.74 hours (4.156 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.81 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 13.21 percent
Total to Air: 85.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.978 0.718 1000
Water 62.4 208 1000
Soil 32.9 416 1000
Sediment 3.66 1.87e+003 0
Persistence Time: 78.1 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 10, 0, 0, 4, 0, 0, 0, 0, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.57 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.31 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.29 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
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