|
1 hit(s) found in 0.04 seconds
Search term: CMOZGCJOTGLPKO-UHFFFAOYAQ
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
390757
|
|
Empirical Formula: |
C20H24O3
|
|
Molecular Weight: |
312.4028
|
|
Nominal Mass: |
312
Da
|
|
Average Mass: |
312.4028
Da
|
|
Monoisotopic Mass: |
312.172545
Da
|
|
|
|
Systematic Name: |
4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol
|
|
SMILES: |
Oc1cc(O)ccc1CCCc2ccc(O)c(c2)C\C=C(/C)C
|
|
InChI: |
InChI=1/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
|
|
InChIKey: |
CMOZGCJOTGLPKO-UHFFFAOYAQ
|
|
Std. InChI: |
InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
|
|
Std. InChIKey: |
CMOZGCJOTGLPKO-UHFFFAOYSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
76045-49-3
[RN]
Broussonin C
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
4.98
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
|
ACD/LogD (pH 7.4): |
|
|
ACD/BCF (pH 5.5): |
|
ACD/BCF (pH 7.4): |
|
|
ACD/KOC (pH 5.5): |
|
ACD/KOC (pH 7.4): |
|
|
#H bond acceptors: |
3
|
#H bond donors: |
3
|
|
#Freely Rotating Bonds: |
9
|
Polar Surface Area: |
27.69
Å2
|
|
Index of Refraction: |
1.611
|
Molar Refractivity: |
93.91
cm3
|
|
Molar Volume: |
270.5
cm3
|
Polarizability: |
37.23
10-24cm3
|
|
Surface Tension: |
50.2
dyne/cm
|
Density: |
1.154
g/cm3
|
|
Flash Point: |
229.3
°C
|
Enthalpy of Vaporization: |
79.68
kJ/mol
|
|
Boiling Point: |
499.3
°C at 760 mmHg
|
Vapour Pressure: |
1.36E-10
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 468.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.34E-011 (Modified Grain method)
Subcooled liquid VP: 4.86E-009 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): 0.2242
log Kow used: 6.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.39168 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.39E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.346E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.14 (KowWin est)
Log Kaw used: -12.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1103
Biowin2 (Non-Linear Model) : 0.9539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4534 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0860
Biowin6 (MITI Non-Linear Model): 0.0150
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0664
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): 6.48E-007 Pa (4.86E-009 mm Hg)
Log Koa (Koawin est ): 18.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.63
Octanol/air (Koa) model: 2.44E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 292.2367 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.352 Min
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): 0.996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.799E+006
Log Koc: 6.447
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 = 4.030 (BCF = 1.071e+004)
log Kow used: 6.14 (estimated)
Volatilization from Water:
Henry LC: 3.39E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.053E+011 hours (1.272E+010 days)
Half-Life from Model Lake : 3.33E+012 hours (1.388E+011 days)
Removal In Wastewater Treatment:
Total removal: 92.67 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.90 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 3.15e-006 0.37 1000
Water 2.87 900 1000
Soil 46.6 1.8e+003 1000
Sediment 50.5 8.1e+003 0
Persistence Time: 3.53e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 3, 6, 14, 6, 0, 1, 12, 0, 0, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.83 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.41 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
|
|