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1 hit(s) found in 0.08 seconds
Search term: ALEROMXYYSQFLX
Found by InChIKey (skeleton match)
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1,2-Benzenedicarboxylic acid, bis(4-methylpentyl) ester
271-093-5
[EINECS/ELINCS]
68515-50-4
[RN]
Bis(4-methylpentyl) 1,2-benzenedicarboxylate
bis(4-methylpentyl) benzene-1,2-dicarboxylate
bis(4-methylpentyl) phthalate
DIISOHEXYL PHTHALATE
Phthalic acid, di(4-methylpentyl) ester
1,2-Benzenedicarboxylic acid, dihexyl ester, branched and linear
146-50-9
[RN]
More...
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LogP: |
ACD/LogP:
6.58
XLogP:
6.70
ALOGPS:
5.52
|
# of Rule of 5 Violations: |
1
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|
ACD/LogD (pH 5.5): |
6.58
|
ACD/LogD (pH 7.4): |
6.58
|
|
ACD/BCF (pH 5.5): |
59299.01
|
ACD/BCF (pH 7.4): |
59299.01
|
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ACD/KOC (pH 5.5): |
90809.01
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ACD/KOC (pH 7.4): |
90809.01
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|
#H bond acceptors: |
4
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
12
|
Polar Surface Area: |
52.6
Å2
|
|
Index of Refraction: |
1.492
|
Molar Refractivity: |
96.04
cm3
|
|
Molar Volume: |
331
cm3
|
Polarizability: |
38.07
10-24cm3
|
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Surface Tension: |
35.7
dyne/cm
|
Density: |
1.01
g/cm3
|
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Flash Point: |
180
°C
|
Enthalpy of Vaporization: |
58.52
kJ/mol
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Boiling Point: |
341.5
°C at 760 mmHg
|
Vapour Pressure: |
8.01E-05
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 370.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.28E-005 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02492
log Kow used: 6.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.15386 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.80E-006 atm-m3/mole
Group Method: 2.56E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.558E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.43 (KowWin est)
Log Kaw used: -3.809 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.239
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9367
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7405 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8231 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6343
Biowin6 (MITI Non-Linear Model): 0.6678
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3040
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): 0.00571 Pa (4.28E-005 mm Hg)
Log Koa (Koawin est ): 10.239
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000526
Octanol/air (Koa) model: 0.00426
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0186
Mackay model : 0.0404
Octanol/air (Koa) model: 0.254
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9124 E-12 cm3/molecule-sec
Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.607 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0295 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.187E+004
Log Koc: 4.074
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec
Kb Half-Life at pH 8: 125.185 days
Kb Half-Life at pH 7: 3.427 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.249 (BCF = 1.775e+004)
log Kow used: 6.43 (estimated)
Volatilization from Water:
Henry LC: 2.56E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 420.1 hours (17.51 days)
Half-Life from Model Lake : 4737 hours (197.4 days)
Removal In Wastewater Treatment:
Total removal: 93.33 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.55 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 0.224 17.2 1000
Water 2.78 900 1000
Soil 31.3 1.8e+003 1000
Sediment 65.7 8.1e+003 0
Persistence Time: 2.84e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 22, 4, 4, 0, 6, 4, 2, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.01 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.03 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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