ChemSpider 2D Image | 2'-Methoxy-1,1'-binaphthalene-2,3-dicarboxylic acid | C23H16O5

2'-Methoxy-1,1'-binaphthalene-2,3-dicarboxylic acid

  • Molecular FormulaC23H16O5
  • Average mass372.370 Da
  • Monoisotopic mass372.099762 Da
  • ChemSpider ID8842327

More details:






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

[1,1'-Binaphthalene]-2,3-dicarboxylic acid, 2'-methoxy- [ACD/Index Name]
2'-Methoxy-1,1'-binaphthalene-2,3-dicarboxylic acid [ACD/IUPAC Name]
2'-Methoxy-1,1'-binaphthalin-2,3-dicarbonsäure [German] [ACD/IUPAC Name]
Acide 2'-méthoxy-1,1'-binaphtalène-2,3-dicarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 177.6±23.6 °C
Index of Refraction: 1.717
Molar Refractivity: 107.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 4.82
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 272.0±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-014  (Modified Grain method)
    Subcooled liquid VP: 2.98E-011 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):  0.01115
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037063 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 :   9.45E-017  atm-m3/mole
   Group Method:   1.20E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.944E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -14.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0559
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6443
   Biowin6 (MITI Non-Linear Model):   0.3383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4159
 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):  3.97E-009 Pa (2.98E-011 mm Hg)
  Log Koa (Koawin est  ): 19.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  755 
       Octanol/air (Koa) model:  1.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6234 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.631E+005
      Log Koc:  5.420 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.415E+012  hours   (3.923E+011 days)
    Half-Life from Model Lake : 1.027E+014  hours   (4.28E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       3.63e-005       3.26         1000       
   Water     6.72            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  27.2            8.1e+003     0          
     Persistence Time: 2.49e+003 hr




                    

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