ChemSpider 2D Image | 3,5-Dimethoxy-2-naphthoic acid | C13H12O4

3,5-Dimethoxy-2-naphthoic acid

  • Molecular FormulaC13H12O4
  • Average mass232.232 Da
  • Monoisotopic mass232.073563 Da
  • ChemSpider ID1052803

More details:






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

2-Naphthalenecarboxylic acid, 3,5-dimethoxy- [ACD/Index Name]
3,5-Dimethoxy-2-naphthoesäure [German] [ACD/IUPAC Name]
3,5-Dimethoxy-2-naphthoic acid [ACD/IUPAC Name]
98410-68-5 [RN]
Acide 3,5-diméthoxy-2-naphtoïque [French] [ACD/IUPAC Name]
MFCD05857770 [MDL number]
3,5-DIMETHOXY-2-NAPHTHOICACID
3,5-dimethoxynaphthalene-2-carboxylic acid
35-DIMETHOXY-2-NAPHTHOICACID97
Benzoic acid, 4-(aminomethyl)- (9CI)

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

593451_ALDRICH [DBID]
A3680/0156104 [DBID]
MLS000066539 [DBID]
SMR000081647 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 395.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 153.1±17.2 °C
Index of Refraction: 1.617
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 21.81
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 184.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  104.8
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.411 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 :   3.70E-011  atm-m3/mole
   Group Method:   2.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0777
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8306
   Biowin6 (MITI Non-Linear Model):   0.8251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8214
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6705 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.97
      Log Koc:  1.929 

 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: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.29E+005  hours   (1.787E+004 days)
    Half-Life from Model Lake :  4.68E+006  hours   (1.95E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0155          3.79         1000       
   Water     14              900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.24            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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