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1 hit(s) found in 0.07 seconds
Search term: C12H12N2O2
Found by synonym
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ChemSpider ID: |
64772
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Empirical Formula: |
C12H12N2O2
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Molecular Weight: |
216.2359
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Nominal Mass: |
216
Da
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Average Mass: |
216.2359
Da
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Monoisotopic Mass: |
216.089878
Da
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Systematic Name: |
3',4'-dihydro-1'H,2H,5H-spiro[imidazolidine-4,2'-naphthalene]-2,5-dione
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SMILES: |
O=C1NC(=O)NC13CCc2c(cccc2)C3
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InChI: |
InChI=1/C12H12N2O2/c15-10-12(14-11(16)13-10)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,13,14,15,16)
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InChIKey: |
ZWYUGDUPLSGYSK-UHFFFAOYAP
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Std. InChI: |
InChI=1S/C12H12N2O2/c15-10-12(14-11(16)13-10)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,13,14,15,16)
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Std. InChIKey: |
ZWYUGDUPLSGYSK-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
257-658-9
[EINECS/ELINCS]
3',4'-Dihydro-1'H,2H,5H-spiro[imidazolidine-4,2'-naphthalene]-2,5-dione
3',4'-Dihydrospiro[imidazolidine-4,2'(1'H)-naphthalene]-2,5-dione
52094-70-9
[RN]
7,8-Benzo-1,3-diazaspiro[4.5]decane-2,4-dione
S 2-676
spiro[imidazolidine-4,2'(1'H)-naphthalene]-2,5-dione, 3',4'-dihydro-
3',4'-Dihydrospiro(imidazolidine-4,2'(1'H)-naphthalene)-2,5-dione
4-24-00-01554
4-24-00-01554 (Beilstein Handbook Reference)
[Beilstein]
More...
6270-37-7
[RN]
7, 8-Benzo-1,3-diazaspiro[4.5]decane-2,4-dione
7,6-benzo-1,3-diazaspiro(4,5)decane-2,4-dione
7,8-Benzo-1,3-diazaspiro(4.5)decane-2,4-dione
Benzo(g)quinazoline-2,4(1H,3H)-dione
Benzo[g]quinazoline-2,4 (1H,3H)-dione
C12H12N2O2
EINECS 257-658-9
S.2-676
Spiro(imidazolidine-4,2'(1'H)-naphthalene)-2,5-dione, 3',4'-dihydro-
Spiro[imidazolidine-4,2' (1'H)-naphthalene]-2,5-dione, 3', 4'-dihydro-
spiro[tetrahydro-1H-imidazole-4,2'-(1',2',3',4'-tetrahydronaphthalene)]-2,5-dione
Spirodon
Tetraline-(2-spiro-5)-hydantoin
TETRANTOIN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BRN 0015092
NSC 150464
NSC150464
NSC35590
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 467.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 197.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.85E-010 (Modified Grain method)
MP (exp database): 267.5 deg C
Subcooled liquid VP: 1.77E-007 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): 910.4
log Kow used: 1.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.481 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Imides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.09E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.203E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (KowWin est)
Log Kaw used: -8.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5700
Biowin2 (Non-Linear Model) : 0.3473
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3595 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2453 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0776
Biowin6 (MITI Non-Linear Model): 0.0547
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2435
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): 2.36E-005 Pa (1.77E-007 mm Hg)
Log Koa (Koawin est ): 10.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.127
Octanol/air (Koa) model: 0.00408
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.821
Mackay model : 0.91
Octanol/air (Koa) model: 0.246
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1746 E-12 cm3/molecule-sec
Half-Life = 0.623 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.473 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 720.3
Log Koc: 2.857
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 = 0.740 (BCF = 5.5)
log Kow used: 1.87 (estimated)
Volatilization from Water:
Henry LC: 1.09E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.899E+006 hours (3.291E+005 days)
Half-Life from Model Lake : 8.617E+007 hours (3.59E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 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 0.0455 14.9 1000
Water 25.9 900 1000
Soil 73.9 1.8e+003 1000
Sediment 0.0869 8.1e+003 0
Persistence Time: 1.3e+003 hr
Descriptors:
0, 0, 0, 2, 0, 0, 0, 4, 0, 0, 0, 0, 6, 4, 0, 0, 9, 3, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.04 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.02 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | TK, thymidine kinase | 1kim | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
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