|
1 hit(s) found in 0.19 seconds
Search term: VIYWVRIBDZTTMH-UHFFFAOYAI
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
81717
|
|
Empirical Formula: |
C27H32O6
|
|
Molecular Weight: |
452.5394
|
|
Nominal Mass: |
452
Da
|
|
Average Mass: |
452.5394
Da
|
|
Monoisotopic Mass: |
452.219889
Da
|
|
|
|
Systematic Name: |
2-[4-[1-methyl-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethyl]phenoxy]ethyl 2-methylprop-2-enoate
|
|
SMILES: |
O=C(OCCOc1ccc(cc1)C(c2ccc(OCCOC(=O)\C(=C)C)cc2)(C)C)\C(=C)C
|
|
InChI: |
InChI=1/C27H32O6/c1-19(2)25(28)32-17-15-30-23-11-7-21(8-12-23)27(5,6)22-9-13-24(14-10-22)31-16-18-33-26(29)20(3)4/h7-14H,1,3,15-18H2,2,4-6H3
|
|
InChIKey: |
VIYWVRIBDZTTMH-UHFFFAOYAI
|
|
Std. InChI: |
InChI=1S/C27H32O6/c1-19(2)25(28)32-17-15-30-23-11-7-21(8-12-23)27(5,6)22-9-13-24(14-10-22)31-16-18-33-26(29)20(3)4/h7-14H,1,3,15-18H2,2,4-6H3
|
|
Std. InChIKey: |
VIYWVRIBDZTTMH-UHFFFAOYSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
2,2-Bis-(4-(2-methacryloxyethoxy)phenyl)propane
2,2-Propanediylbis(4,1-phenyleneoxy-2,1-ethanediyl) bis(2-methylacrylate)
2-propenoic acid, 2-methyl-, (1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyl) ester
Propane-2,2-diylbis(4,1-phenyleneoxyethane-2,1-diyl) bis(2-methylacrylate)
(1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyl) bismethacrylate
109358-88-5
[RN]
109464-65-5
[RN]
111143-48-7
[RN]
111569-54-1
[RN]
111641-63-5
[RN]
More...
114463-89-7
[RN]
114463-96-6
[RN]
115324-81-7
[RN]
118612-28-5
[RN]
119591-83-2
[RN]
120678-47-9
[RN]
130231-12-8
[RN]
131405-46-4
[RN]
131560-72-0
[RN]
132114-23-9
[RN]
132615-47-5
[RN]
138445-97-3
[RN]
138720-61-3
[RN]
139439-68-2
[RN]
141313-09-9
[RN]
141354-82-7
[RN]
144233-27-2
[RN]
144364-48-7
[RN]
146332-61-8
[RN]
162515-87-9
[RN]
167269-51-4
[RN]
178557-93-2
[RN]
180864-38-4
[RN]
2,2'-(Isopropylidenebis(p-phenyleneoxy))diethylene ester of methacrylic acid
2,2-Bis(4-(2-(methacryloxy)ethoxy)phenyl) propane
209273-31-4
[RN]
24448-20-2
[RN]
246-263-7
[EINECS/ELINCS]
41637-38-1
[RN]
83404-38-0
[RN]
85342-56-9
[RN]
96106-76-2
[RN]
Bisphenol A, ethoxylated, dimethacrylate
Ethoxylated bis-phenol A dimethacrylate
Poly(oxy-1,2-ethanediyl), alpha,alpha'-((1-methylethylidene)di-4,1-phenylene)bis(omega-((2-methyl-1-oxo-2-propenyl)oxy)-
Less...
|
ACD/LogP: |
6.99
|
# of Rule of 5 Violations: |
1
|
|
ACD/LogD (pH 5.5): |
6.99
|
ACD/LogD (pH 7.4): |
6.99
|
|
ACD/BCF (pH 5.5): |
121497.55
|
ACD/BCF (pH 7.4): |
121497.55
|
|
ACD/KOC (pH 5.5): |
151744.09
|
ACD/KOC (pH 7.4): |
151744.09
|
|
#H bond acceptors: |
6
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
14
|
Polar Surface Area: |
71.06
Å2
|
|
Index of Refraction: |
1.526
|
Molar Refractivity: |
126.77
cm3
|
|
Molar Volume: |
412.5
cm3
|
Polarizability: |
50.25
10-24cm3
|
|
Surface Tension: |
37.4
dyne/cm
|
Density: |
1.096
g/cm3
|
|
Flash Point: |
243.9
°C
|
Enthalpy of Vaporization: |
86.08
kJ/mol
|
|
Boiling Point: |
574.6
°C at 760 mmHg
|
Vapour Pressure: |
3.31E-13
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 484.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-009 (Modified Grain method)
Subcooled liquid VP: 6.67E-008 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): 0.003111
log Kow used: 6.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00080933 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.02E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.153E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.63 (KowWin est)
Log Kaw used: -9.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.713
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9603
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1511 (months )
Biowin4 (Primary Survey Model) : 3.6535 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8012
Biowin6 (MITI Non-Linear Model): 0.5668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0703
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): 8.89E-006 Pa (6.67E-008 mm Hg)
Log Koa (Koawin est ): 15.713
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.337
Octanol/air (Koa) model: 1.27E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.924
Mackay model : 0.964
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.8737 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.212 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.042E+005
Log Koc: 5.018
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.400E-002 L/mol-sec
Kb Half-Life at pH 8: 1.569 years
Kb Half-Life at pH 7: 15.688 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.407 (BCF = 2.553e+004)
log Kow used: 6.63 (estimated)
Volatilization from Water:
Henry LC: 2.02E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.166E+007 hours (2.569E+006 days)
Half-Life from Model Lake : 6.726E+008 hours (2.803E+007 days)
Removal In Wastewater Treatment:
Total removal: 93.59 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.81 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 0.00074 2.02 1000
Water 1.49 1.44e+003 1000
Soil 43.9 2.88e+003 1000
Sediment 54.6 1.3e+004 0
Persistence Time: 5.87e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 8, 2, 0, 0, 0, 12, 8, 8, 4, 12, 4, 2, 0, 4, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
|
|