InChI=1/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

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Search term: ZTHYODDOHIVTJV-UHFFFAOYAT
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Inherent Properties, Identifiers and References

ChemSpider ID:	4778
Empirical Formula:	C₁₀H₁₂O₅
Molecular Weight:	212.1993
Nominal Mass:	212 Da
Average Mass:	212.1993 Da
Monoisotopic Mass:	212.068473 Da

Systematic Name:

propyl 3,4,5-trihydroxybenzoate

SMILES:

O=C(OCCC)c1cc(O)c(O)c(O)c1

InChI:

InChI=1/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

InChIKey:

ZTHYODDOHIVTJV-UHFFFAOYAT

Std. InChI:

InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

Std. InChIKey:

ZTHYODDOHIVTJV-UHFFFAOYSA-N

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Wikipedia Article(s)

Propyl gallate, or propyl 3,4,5-trihydroxybenzoate is an ester formed by the condensation of gallic acid and propanol. Since 1948, this antioxidant has been added to foods containing oils and fats to prevent oxidation. As a food additive, it is used under the E number E310. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

User Data

experimental physchem properties

Melting Point: 148-150

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

miscellaneous

Safety: WARNING: Irritates skin and eyes, harmful if swallowed

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

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

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	2.60	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.6	ACD/LogD (pH 7.4):	2.46
ACD/BCF (pH 5.5):	55.41	ACD/BCF (pH 7.4):	40.45
ACD/KOC (pH 5.5):	615.31	ACD/KOC (pH 7.4):	449.17
#H bond acceptors:	5	#H bond donors:	3
#Freely Rotating Bonds:	7	Polar Surface Area:	53.99 Å²
Index of Refraction:	1.595	Molar Refractivity:	52.93 cm³
Molar Volume:	155.6 cm³	Polarizability:	20.98 10^-24cm³
Surface Tension:	62 dyne/cm	Density:	1.363 g/cm³
Flash Point:	181.3 °C	Enthalpy of Vaporization:	73.43 kJ/mol
Boiling Point:	448.6 °C at 760 mmHg	Vapour Pressure:	1.16E-08 mmHg at 25°C

MeSH

EPI Summary

            
 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

SimBioSys LASSO

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