ChemSpider 2D Image | MFCD00227790 | C26H30O8

MFCD00227790

  • Molecular FormulaC26H30O8
  • Average mass470.512 Da
  • Monoisotopic mass470.194061 Da
  • ChemSpider ID3741370

More details:

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

1-(3,4-Diméthoxyphényl)-4-hydroxy-5,6,7-triméthoxy-2-naphtoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,7-trimethoxy-2-naphthoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-1-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,7-trimethoxy-2-naphthoat [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,7-trimethoxy-, 1,1-dimethylethyl ester [ACD/Index Name]
96765-38-7 [RN]
MFCD00227790
(DIMETHOXY-PH)-4-HO-5,6,7-TRIMETHOXY-NAPHTHALENE-2-CARBOXYLIC ACID TERT-BU ESTER
tert-Butyl 1-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,7-trimethoxy-2-naphthoate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 597.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 195.6±23.6 °C
Index of Refraction: 1.570
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 617.22
ACD/KOC (pH 5.5): 3458.25
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 566.46
ACD/KOC (pH 7.4): 3173.84
Polar Surface Area: 93 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 394.7±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.09219
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-017  atm-m3/mole
   Group Method:   1.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -14.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2892
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8532  (months      )
   Biowin4 (Primary Survey Model) :   3.6697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8084
   Biowin6 (MITI Non-Linear Model):   0.4123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5308
 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):  2.6E-009 Pa (1.95E-011 mm Hg)
  Log Koa (Koawin est  ): 20.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+003 
       Octanol/air (Koa) model:  3.69E+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 = 237.1045 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 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    :  3.845E+006
      Log Koc:  6.585 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.500 (BCF = 3164)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.016E+008  hours   (4.233E+006 days)
    Half-Life from Model Lake : 1.108E+009  hours   (4.618E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       0.017           1.08         1000       
   Water     5.67            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  44.1            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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