InChI=1/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)

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Inherent Properties, Identifiers and References

ChemSpider ID:	6837
Empirical Formula:	C₁₁H₈O₃
Molecular Weight:	188.1794
Nominal Mass:	188 Da
Average Mass:	188.1794 Da
Monoisotopic Mass:	188.047344 Da

Systematic Name:

3-hydroxynaphthalene-2-carboxylic acid

SMILES:

O=C(O)c2cc1c(cccc1)cc2O

InChI:

InChI=1/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)

InChIKey:

ALKYHXVLJMQRLQ-UHFFFAOYAT

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 218-222

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

Flash Point: 220(428F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash 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-hydroxy-2-naphthoic acid

.beta.-Hydroxynaphthoic acid

.beta.-Oxynaphthoic acid

12235-60-8 [RN]

12235-61-9 [RN]

14206-62-3 [RN]

202-180-8 [EINECS/ELINCS]

2-Hydroxy-3-naphthalenecarboxylic acid

2-Hydroxy-3-naphthoic acid

2-Naphthalenecarboxylic acid, 3-hydroxy-

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Database ID(s)

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

Predicted Properties

LogP:	ACD/LogP: 3.29 XLogP: 3.70 ALOGPS: 3.30	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.42	ACD/LogD (pH 7.4):	0.15
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1.96	ACD/KOC (pH 7.4):	1.05
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.716	Molar Refractivity:	52.9 cm³
Molar Volume:	134.5 cm³	Polarizability:	20.97 10^-24cm³
Surface Tension:	69.4 dyne/cm	Density:	1.399 g/cm³
Flash Point:	190.4 °C	Enthalpy of Vaporization:	64.81 kJ/mol
Boiling Point:	367.7 °C at 760 mmHg	Vapour Pressure:	4.68E-06 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.42
    Log Kow (Exper. database match) =  3.05
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    MP  (exp database):  222.5 deg C
    Subcooled liquid VP: 8.09E-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):  474.1
       log Kow used: 3.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.716 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   3.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.254E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (exp database)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9506
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9276  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6428
   Biowin6 (MITI Non-Linear Model):   0.6786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6098
 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):  0.00108 Pa (8.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  0.00484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0913 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2091 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.1
      Log Koc:  2.425 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.778E+005  hours   (2.408E+004 days)
    Half-Life from Model Lake : 6.304E+006  hours   (2.626E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.0463          10.6         1000       
   Water     17.2            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.315           3.24e+003    0          
     Persistence Time: 751 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 1, 0, 0, 0, 3, 0, 0, 1, 2, 0, 6, 0, 0, 10, 2, 1, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme;	1o86	0.00
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	COX-1, cyclooxygenase-1;	1p4g	0.01
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
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	FGFr1, fibroblast growth factor receptor kinase;	1agw	0.00
Serine Proteases	FXa, factor Xa;	1f0r	0.02
Folate Enzymes	GART, glycinamide ribonucleotide transformylase;	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase â;	1a8i	0.00
Other Enzymes	HIVPR, HIV protease;	1hpx	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase;	1rt1	0.02
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	0.07
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	0.08
Nuclear Hormone Receptors	PR, progesterone receptor;	1sr7	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R;	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase;	1a7a	0.00
Kinases	SRC, tyrosine kinase SRC;	2src	0.01
Serine Proteases	Thrombin	1ba8	0.00
Kinases	TK, thymidine kinase;	1kim	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor;	1vr2	0.02