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ChemSpider ID: |
2109404
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Empirical Formula: |
C32H28O4
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Molecular Weight: |
476.5623
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Nominal Mass: |
476
Da
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Average Mass: |
476.5623
Da
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Monoisotopic Mass: |
476.198759
Da
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Systematic Name: |
cyclohexane-1,1-diyldibenzene-4,1-diyl dibenzoate
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SMILES: |
O=C(Oc1ccc(cc1)C4(c3ccc(OC(=O)c2ccccc2)cc3)CCCCC4)c5ccccc5
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InChI: |
InChI=1/C32H28O4/c33-30(24-10-4-1-5-11-24)35-28-18-14-26(15-19-28)32(22-8-3-9-23-32)27-16-20-29(21-17-27)36-31(34)25-12-6-2-7-13-25/h1-2,4-7,10-21H,3,8-9,22-23H2
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InChIKey: |
DFVQRGHHTFROCJ-UHFFFAOYAF
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Std. InChI: |
InChI=1S/C32H28O4/c33-30(24-10-4-1-5-11-24)35-28-18-14-26(15-19-28)32(22-8-3-9-23-32)27-16-20-29(21-17-27)36-31(34)25-12-6-2-7-13-25/h1-2,4-7,10-21H,3,8-9,22-23H2
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Std. InChIKey: |
DFVQRGHHTFROCJ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Cyclohexane-1,1-diyldi-4,1-phenylene dibenzoate
phenol, 4,4'-cyclohexylidenebis-, dibenzoate
1,1-cyclohexanediyldi-4,1-phenylene dibenzoate
cyclohexane-1,1-diyldibenzene-4,1-diyl dibenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BAS 00121097
ZINC04017312
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 8.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 566.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 232.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-012 (Modified Grain method)
Subcooled liquid VP: 5.5E-010 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): 0.0001302
log Kow used: 8.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.482e-005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.95E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.551E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.07 (KowWin est)
Log Kaw used: -6.694 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.764
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9413
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2583 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4744 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2960
Biowin6 (MITI Non-Linear Model): 0.0694
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0359
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): 7.33E-008 Pa (5.5E-010 mm Hg)
Log Koa (Koawin est ): 14.764
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 40.9
Octanol/air (Koa) model: 143
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.9308 E-12 cm3/molecule-sec
Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.581 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.42E+007
Log Koc: 7.384
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 4.332E-001 L/mol-sec
Kb Half-Life at pH 8: 18.516 days
Kb Half-Life at pH 7: 185.162 days
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.347 (BCF = 2222)
log Kow used: 8.07 (estimated)
Volatilization from Water:
Henry LC: 4.95E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.582E+005 hours (1.076E+004 days)
Half-Life from Model Lake : 2.817E+006 hours (1.174E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.113 15.2 1000
Water 1.79 900 1000
Soil 33.1 1.8e+003 1000
Sediment 65 8.1e+003 0
Persistence Time: 3.44e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 10, 18, 0, 0, 24, 4, 2, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.83 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.04 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 |
| 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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