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ChemSpider 2D Image | QL1050000 | C11H8O2

QL1050000

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID6856

More details:



Featured data source



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

202-217-8 [EINECS]
2-Naphthalenecarboxylic acid [ACD/Index Name]
2-Naphthoesäure [German] [ACD/IUPAC Name]
2-Naphthoic acid [ACD/IUPAC Name]
93-09-4 [RN]
Acide 2-naphtoïque [French] [ACD/IUPAC Name]
isonaphthoic acid
naphthalene-2-carboxylic acid
QL1050000
More...

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

MFCD00004101 [DBID]
QLG01V0W2L [DBID]
180246_ALDRICH [DBID]
70400_FLUKA [DBID]
AI3-16903 [DBID]
BRN 0972039 [DBID]
C14101 [DBID]
CHEBI:36106 [DBID]
NSC 59901 [DBID]
NSC59901 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 332.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 151.3±13.9 °C
Index of Refraction: 1.673
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 61.88
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 37 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 136.1±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) =  3.05
    Log Kow (Exper. database match) =  3.28
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-006  (Modified Grain method)
    MP  (exp database):  185.5 deg C
    BP  (exp database):  >300 deg C
    VP  (exp database):  6.63E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000256 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  94.92
       log Kow used: 3.28 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  47 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.248 mg/L
    Wat Sol (Exper. database match) =  47.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   3.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (exp database)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.9519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6344
   Biowin6 (MITI Non-Linear Model):   0.6986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4336
 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):  0.0341 Pa (0.000256 mm Hg)
  Log Koa (Koawin est  ): 9.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-005 
       Octanol/air (Koa) model:  0.00108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00316 
       Mackay model           :  0.00698 
       Octanol/air (Koa) model:  0.0795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5179 E-12 cm3/molecule-sec
      Half-Life =     1.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.9
      Log Koc:  2.207 

 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: 3.28 (expkow database)

 Volatilization from Water:
    Henry LC:  3.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.439E+005  hours   (1.016E+004 days)
    Half-Life from Model Lake : 2.661E+006  hours   (1.109E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.0548          30.1         1000       
   Water     16.6            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.475           3.24e+003    0          
     Persistence Time: 768 hr




                    

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