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Search term: ZTHYODDOHIVTJV-UHFFFAOYAT
Found by InChIKey (full match)
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- experimental physchem properties
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The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point
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- miscellaneous
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3,4,5-Trihydroxybenzoate de propyle
benzoic acid, 3,4,5-trihydroxy-, propyl ester
Nipanox S 1
n-Propyl GalIate
Propyl 3,4,5-trihydroxybenzoate
Propyl-3,4,5-trihydroxybenzoat
121-79-9
[RN]
204-498-2
[EINECS/ELINCS]
3,4, 5-Trihydroxybenzoic acid, propyl ester
3,4,5-Trihydroxybenzene-1-propylcarboxylate
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3,4,5-Trihydroxybenzoic acid n-propyl ester
3,4,5-Trihydroxy-benzoic acid propyl ester
3,4,5-TRIHYDROXYBENZOIC ACID PROPYL ESTER
3,4,5-Trihydroxybenzoic acid, propyl ester
504-63-2
[RN]
56274-95-4
[RN]
Benzoic acid, 3,4, 5-trihydroxy-, propyl ester
D011435
Gallate, Propyl
Gallic acid n-propyl ester
gallic acid propyl ester
Gallic acid, propyl ester
nipagallin p
n-propyl 3,4,5-trihydroxybenzoate
n-propyl ester of 3,4,5-trihydroxybenzoic acid
n-Propyl Gallate
PG
Pro
gallin P
Progallin P
Propyl gallate
Propyl gallate (NF)
Propylester kyseliny gallove
[Czech]
TENOX PG
Tenox PG.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
02370_FLUKA
48710_FLUKA
AI3-17136
AIDS039566
AIDS-039566
C11155
CBDivE_013134
CCRIS 541
D02382
EU-0036319
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FEMA No. 2947
HSDB 591
NCI60_002094
NCI-C50588
NCI-C505888
nipa 49
NSC 2626
NSC2626
P3130_SIGMA
W294705_ALDRICH
ZINC01532172
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.79
Log Kow (Exper. database match) = 1.80
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 363.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method)
MP (exp database): 130 deg C
Subcooled liquid VP: 4.58E-006 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): 4176
log Kow used: 1.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1805.6 mg/L
Wat Sol (Exper. database match) = 3500.00
Exper. Ref: MERCK INDEX (1996)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.89E-017 atm-m3/mole
Group Method: 6.43E-017 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.728E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (exp database)
Log Kaw used: -14.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1681
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0396 (weeks )
Biowin4 (Primary Survey Model) : 3.8896 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7329
Biowin6 (MITI Non-Linear Model): 0.8069
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0317
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000611 Pa (4.58E-006 mm Hg)
Log Koa (Koawin est ): 16.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00491
Octanol/air (Koa) model: 5.5E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.151
Mackay model : 0.282
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 92.2041 E-12 cm3/molecule-sec
Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.392 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1168
Log Koc: 3.067
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.793E-002 L/mol-sec
Kb Half-Life at pH 8: 1.225 years
Kb Half-Life at pH 7: 12.246 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.686 (BCF = 4.853)
log Kow used: 1.80 (expkow database)
Volatilization from Water:
Henry LC: 6.43E-017 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.326E+013 hours (5.527E+011 days)
Half-Life from Model Lake : 1.447E+014 hours (6.029E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 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 1.46e-009 2.78 1000
Water 25.2 360 1000
Soil 74.7 720 1000
Sediment 0.0733 3.24e+003 0
Persistence Time: 687 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 3, 6, 5, 2, 2, 0, 6, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.63 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.51 |
| 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 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 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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