ChemSpider 2D Image | 7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-1-naphthoic acid | C22H22O4

7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-1-naphthoic acid

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID8673443

More details:

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

1-Naphthalenecarboxylic acid, 2,3-dihydroxy-6-methyl-7-(phenylmethyl)-4-propyl- [ACD/Index Name]
7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-1-naphthoesäure [German] [ACD/IUPAC Name]
7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-1-naphthoic acid [ACD/IUPAC Name]
7-benzyl-2,3-dihydroxy-6-methyl-4-propylnaphthalene-1-carboxylic acid
Acide 7-benzyl-2,3-dihydroxy-6-méthyl-4-propyl-1-naphtoïque [French] [ACD/IUPAC Name]
1069498-96-9 [RN]
2,3-Dihydroxy-6-methyl-7-(phenylmethyl)-4-propyl-1-naphthalenecarboxylic Acid
213971-34-7 [RN]
7-Benzyl-2,3-dihydroxy-6-methyl-4-propyl-naphthalene-1-carboxylic acid
CHEMBL126519
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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: 570.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 312.6±26.6 °C
    Index of Refraction: 1.664
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 162.22
    ACD/KOC (pH 5.5): 292.20
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 25.32
    ACD/KOC (pH 7.4): 45.61
    Polar Surface Area: 78 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 277.9±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-014  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.0756
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00078847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-014  atm-m3/mole
   Group Method:   2.13E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.434E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -11.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2813
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2125
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1443
 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):  2.29E-009 Pa (1.72E-011 mm Hg)
  Log Koa (Koawin est  ): 18.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+003 
       Octanol/air (Koa) model:  5.86E+005 
   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 = 209.1800 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   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    :  3.048E+005
      Log Koc:  5.484 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.971E+010  hours   (1.655E+009 days)
    Half-Life from Model Lake : 4.332E+011  hours   (1.805E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.00573         1.23         1000       
   Water     2.43            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  57.4            8.1e+003     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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