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1 hit(s) found in 0.06 seconds
Search term: UDPCCAUIDDVTEL-UHFFFAOYAM
Found by InChIKey (full match)
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ChemSpider ID: |
100462
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Empirical Formula: |
C17H24O2
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Molecular Weight: |
260.3713
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Nominal Mass: |
260
Da
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Average Mass: |
260.3713
Da
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Monoisotopic Mass: |
260.17763
Da
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Systematic Name: |
3,7-dimethyloct-6-enyl benzoate
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SMILES: |
O=C(OCCC(C)CC\C=C(/C)C)c1ccccc1
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InChI: |
InChI=1/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3
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InChIKey: |
UDPCCAUIDDVTEL-UHFFFAOYAM
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Std. InChI: |
InChI=1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3
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Std. InChIKey: |
UDPCCAUIDDVTEL-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1Y1&U3Y1&2OVR
[WLN]
233-988-9
[EINECS/ELINCS]
3,7-Dimethyloct-6-en-1-yl benzoate
6-octen-1-ol, 3,7-dimethyl-, benzoate
Benzoic acid 3,7-dimethyl-oct-6-enyl ester
10482-77-6
[RN]
citronellyl benzoate
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
6.30
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
6.3
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ACD/LogD (pH 7.4): |
6.3
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ACD/BCF (pH 5.5): |
35935.75
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ACD/BCF (pH 7.4): |
35935.75
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ACD/KOC (pH 5.5): |
63449.71
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ACD/KOC (pH 7.4): |
63449.71
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#H bond acceptors: |
2
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#H bond donors: |
0
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#Freely Rotating Bonds: |
8
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Polar Surface Area: |
26.3
Å2
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Index of Refraction: |
1.501
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Molar Refractivity: |
79.58
cm3
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Molar Volume: |
269.6
cm3
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Polarizability: |
31.54
10-24cm3
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Surface Tension: |
33.9
dyne/cm
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Density: |
0.965
g/cm3
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Flash Point: |
162.8
°C
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Enthalpy of Vaporization: |
60.31
kJ/mol
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Boiling Point: |
357.7
°C at 760 mmHg
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Vapour Pressure: |
2.68E-05
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 333.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000184 (Modified Grain method)
Subcooled liquid VP: 0.000328 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): 0.1509
log Kow used: 6.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59774 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.62E-004 atm-m3/mole
Group Method: 1.07E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.178E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.02 (KowWin est)
Log Kaw used: -1.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.744
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9259
Biowin2 (Non-Linear Model) : 0.9945
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7860 (weeks )
Biowin4 (Primary Survey Model) : 3.7059 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4768
Biowin6 (MITI Non-Linear Model): 0.4405
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
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): 0.0437 Pa (0.000328 mm Hg)
Log Koa (Koawin est ): 7.744
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E-005
Octanol/air (Koa) model: 1.36E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00247
Mackay model : 0.00546
Octanol/air (Koa) model: 0.00109
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.7177 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.327 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00396 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.409E+004
Log Koc: 4.149
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec
Kb Half-Life at pH 8: 250.370 days
Kb Half-Life at pH 7: 6.855 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.932 (BCF = 8554)
log Kow used: 6.02 (estimated)
Volatilization from Water:
Henry LC: 0.000107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 10.48 hours
Half-Life from Model Lake : 249.6 hours (10.4 days)
Removal In Wastewater Treatment:
Total removal: 92.26 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.38 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0298 0.515 1000
Water 7.24 360 1000
Soil 38.5 720 1000
Sediment 54.2 3.24e+003 0
Persistence Time: 899 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 0, 0, 16, 5, 2, 1, 6, 2, 1, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.07 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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