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1 hit(s) found in 0.06 seconds
Search term: XDPKQGKEOCYMQC
Found by InChIKey (skeleton match)
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1,2-Diphenyl-3,5-dioxopyrazolidin
[German]
1,2-diphenyl-3,5-pyrazolidinedione
2652-77-9
[RN]
3,5-Pyrazolidinedione, 1,2-diphenyl-
5-24-05-00186 (Beilstein Handbook Reference)
[Beilstein]
Difenildichetopirazolidina
[Italian]
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
LogP: |
ACD/LogP:
1.07
XLogP:
1.80
ALOGPS:
1.41
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
1.07
|
ACD/LogD (pH 7.4): |
1.07
|
|
ACD/BCF (pH 5.5): |
3.86
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ACD/BCF (pH 7.4): |
3.85
|
|
ACD/KOC (pH 5.5): |
91.45
|
ACD/KOC (pH 7.4): |
91.2
|
|
#H bond acceptors: |
4
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
2
|
Polar Surface Area: |
40.62
Å2
|
|
Index of Refraction: |
1.65
|
Molar Refractivity: |
70.11
cm3
|
|
Molar Volume: |
192.2
cm3
|
Polarizability: |
27.79
10-24cm3
|
|
Surface Tension: |
58.3
dyne/cm
|
Density: |
1.312
g/cm3
|
|
Flash Point: |
167.2
°C
|
Enthalpy of Vaporization: |
62.87
kJ/mol
|
|
Boiling Point: |
380.5
°C at 760 mmHg
|
Vapour Pressure: |
5.41E-06
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.63
Log Kow (Exper. database match) = 1.45
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 456.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.16E-009 (Modified Grain method)
Subcooled liquid VP: 3.49E-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): 1327
log Kow used: 1.45 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3351.7 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.11E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.541E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (exp database)
Log Kaw used: -7.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.514
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8836
Biowin2 (Non-Linear Model) : 0.9537
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6857 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4935 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0635
Biowin6 (MITI Non-Linear Model): 0.0349
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1981
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): 4.65E-005 Pa (3.49E-007 mm Hg)
Log Koa (Koawin est ): 8.514
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0645
Octanol/air (Koa) model: 8.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.7
Mackay model : 0.838
Octanol/air (Koa) model: 0.00637
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.1693 E-12 cm3/molecule-sec
Half-Life = 0.425 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.100 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1424
Log Koc: 3.154
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 = 0.417 (BCF = 2.609)
log Kow used: 1.45 (expkow database)
Volatilization from Water:
Henry LC: 2.11E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.407E+005 hours (1.836E+004 days)
Half-Life from Model Lake : 4.808E+006 hours (2.003E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.0837 10.2 1000
Water 34.9 900 1000
Soil 65 1.8e+003 1000
Sediment 0.0858 8.1e+003 0
Persistence Time: 1.07e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 0, 12, 0, 0, 17, 2, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.07 |
| 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 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 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 | HIVPR, HIV protease | 1hpx | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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