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ChemSpider ID: |
59008
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Empirical Formula: |
C27H30O5S
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Molecular Weight: |
466.5891
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Nominal Mass: |
466
Da
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Average Mass: |
466.5891
Da
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Monoisotopic Mass: |
466.181394
Da
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Systematic Name: |
4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[5-methyl-2-(propan-2-yl)phenol]
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SMILES: |
O=S2(=O)OC(c1ccccc12)(c3cc(c(O)cc3C)C(C)C)c4cc(c(O)cc4C)C(C)C
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InChI: |
InChI=1/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
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InChIKey: |
PRZSXZWFJHEZBJ-UHFFFAOYAE
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Std. InChI: |
InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3
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Std. InChIKey: |
PRZSXZWFJHEZBJ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol)
4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[5-methyl-2-(propan-2-yl)phenol]
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)phenol] S,S-Dioxide
5-19-03-00462 (Beilstein Handbook Reference)
[Beilstein]
76-61-9
[RN]
a-Hydroxy-a,a-bis(5-hydroxycarvacryl)-o-toluenesulfonic Acid g-Sultone
phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-
18611-66-0
[RN]
200-973-3
[EINECS/ELINCS]
2877-93-2
[RN]
More...
62625-21-2
[RN]
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide
Thymol Blue
Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
Thymolsulfonephalein
THYMOLSULFONEPHTHALEIN
Thymolsulfophthalein
Thymolsulphonphthalein
Thymosulfonphthalein
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
AIDS124079
AIDS-124079
BRN 0368036
NSC 11238
NSC11238
ZINC03860919
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 606.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 262.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-015 (Modified Grain method)
MP (exp database): 223 dec deg C
Subcooled liquid VP: 3.8E-013 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): 0.003076
log Kow used: 7.21 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 110 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0028205 mg/L
Wat Sol (Exper. database match) = 110.00
Exper. Ref: BEILSTEIN
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.60E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.768E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.21 (KowWin est)
Log Kaw used: -14.406 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7918
Biowin2 (Non-Linear Model) : 0.2289
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7693 (months )
Biowin4 (Primary Survey Model) : 2.8264 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3491
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3247
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): 5.07E-011 Pa (3.8E-013 mm Hg)
Log Koa (Koawin est ): 21.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.92E+004
Octanol/air (Koa) model: 1.01E+009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 205.1011 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.626 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 8.126E+007
Log Koc: 7.910
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 = 4.518 (BCF = 3.295e+004)
log Kow used: 7.21 (estimated)
Volatilization from Water:
Henry LC: 9.6E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.317E+013 hours (5.489E+011 days)
Half-Life from Model Lake : 1.437E+014 hours (5.988E+012 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.00029 1.25 1000
Water 1.24 1.44e+003 1000
Soil 42.4 2.88e+003 1000
Sediment 56.3 1.3e+004 0
Persistence Time: 6.12e+003 hr
User Data
- experimental physchem properties
- miscellaneous
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 2, 10, 20, 8, 0, 1, 18, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.02 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 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 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 |
| 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 |
| 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 |
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