ChemSpider 2D Image | 6-Hydroxy-1-naphthoic acid | C11H8O3

6-Hydroxy-1-naphthoic acid

  • Molecular FormulaC11H8O3
  • Average mass188.179 Da
  • Monoisotopic mass188.047348 Da
  • ChemSpider ID4576362

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Naphthalenecarboxylic acid, 6-hydroxy- [ACD/Index Name]
2437-17-4 [RN]
6-Hydroxy-1-naphthoesäure [German] [ACD/IUPAC Name]
6-Hydroxy-1-naphthoic acid [ACD/IUPAC Name]
6-hydroxynaphthalene-1-carboxylic acid
Acide 6-hydroxy-1-naphtoïque [French] [ACD/IUPAC Name]
MFCD00209983 [MDL number]
[2437-17-4] [RN]
4-naphthol-2-carboxylic acid
61N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 445.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 237.5±17.7 °C
Index of Refraction: 1.716
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 12.87
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 134.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.57

 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):  5.45E-007  (Modified Grain method)
    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):  1218
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1157.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   3.88E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.917
      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  ): 12.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00278 
       Octanol/air (Koa) model:  2.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0913 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.994 

 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: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.07E+009  hours   (8.625E+007 days)
    Half-Life from Model Lake : 2.258E+010  hours   (9.409E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       7.81e-006       10.6         1000       
   Water     18.3            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 757 hr

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