ChemSpider 2D Image | 6-Methoxy-1-naphthoic acid | C12H10O3

6-Methoxy-1-naphthoic acid

  • Molecular FormulaC12H10O3
  • Average mass202.206 Da
  • Monoisotopic mass202.062988 Da
  • ChemSpider ID3614357

More details:

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

1-Naphthalenecarboxylic acid, 6-methoxy- [ACD/Index Name]
36112-61-5 [RN]
6-Methoxy-1-naphthoesäure [German] [ACD/IUPAC Name]
6-Methoxy-1-naphthoic acid [ACD/IUPAC Name]
6-methoxynaphthalene-1-carboxylic acid
Acide 6-méthoxy-1-naphtoïque [French] [ACD/IUPAC Name]
[36112-61-5] [RN]
2471-70-7 [RN]
331977-22-1 [RN]
6-methoxy-1-naphthalenecarboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 403.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 162.3±14.7 °C
Index of Refraction: 1.640
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 25.10
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 47 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 160.1±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-006  (Modified Grain method)
    Subcooled liquid VP: 6.3E-005 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):  90.28
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-010  atm-m3/mole
   Group Method:   2.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9600
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7325
   Biowin6 (MITI Non-Linear Model):   0.7678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6275
 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):  0.0084 Pa (6.3E-005 mm Hg)
  Log Koa (Koawin est  ): 10.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000357 
       Octanol/air (Koa) model:  0.0129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0127 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.509 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5534 E-12 cm3/molecule-sec
      Half-Life =     0.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  116.9
      Log Koc:  2.068 

 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: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.252E+005  hours   (1.355E+004 days)
    Half-Life from Model Lake : 3.548E+006  hours   (1.478E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0434          11.4         1000       
   Water     17              360          1000       
   Soil      82.6            720          1000       
   Sediment  0.363           3.24e+003    0          
     Persistence Time: 756 hr

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