ChemSpider 2D Image | MFCD00229732 | C22H22O8

MFCD00229732

  • Molecular FormulaC22H22O8
  • Average mass414.405 Da
  • Monoisotopic mass414.131470 Da
  • ChemSpider ID207388

More details:






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

2-Naphthalenecarboxylic acid, 4-hydroxy-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
4-Hydroxy-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-2-naphthoesäure [German] [ACD/IUPAC Name]
4-Hydroxy-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)-2-naphthoic acid [ACD/IUPAC Name]
6305-50-6 [RN]
Acide 4-hydroxy-6,7-diméthoxy-1-(3,4,5-triméthoxyphényl)-2-naphtoïque [French] [ACD/IUPAC Name]
MFCD00229732
4-hydroxy-6,7-dimethoxy-1-(3,4,5-trimethoxyphenyl)naphthalene-2-carboxylic acid
6967-79-9 [RN]
https://mcule.com/MCULE-4688263743

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

NSC41148 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 183.0±23.6 °C
Index of Refraction: 1.610
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 18.67
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 319.8±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-014  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  19.42
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-020  atm-m3/mole
   Group Method:   1.09E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.929E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -17.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5025
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1370  (months      )
   Biowin4 (Primary Survey Model) :   3.6829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9397
   Biowin6 (MITI Non-Linear Model):   0.6914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1974
 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):  1.37E-009 Pa (1.03E-011 mm Hg)
  Log Koa (Koawin est  ): 20.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+003 
       Octanol/air (Koa) model:  1.38E+008 
   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 = 404.8080 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.024 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.73E+005
      Log Koc:  5.238 

 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: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.093E+011  hours   (4.556E+009 days)
    Half-Life from Model Lake : 1.193E+012  hours   (4.97E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.00567         0.634        1000       
   Water     11.7            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.42            1.3e+004     0          
     Persistence Time: 2.24e+003 hr




                    

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