ChemSpider 2D Image | Methyl 2',4',6,6'-tetramethoxy-3-biphenylcarboxylate | C18H20O6

Methyl 2',4',6,6'-tetramethoxy-3-biphenylcarboxylate

  • Molecular FormulaC18H20O6
  • Average mass332.348 Da
  • Monoisotopic mass332.125977 Da
  • ChemSpider ID740720

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

[1,1'-Biphenyl]-3-carboxylic acid, 2',4',6,6'-tetramethoxy-, methyl ester [ACD/Index Name]
2',4',6,6'-Tétraméthoxy-3-biphénylcarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2',4',6,6'-tetramethoxy-3-biphenylcarboxylate [ACD/IUPAC Name]
Methyl-2',4',6,6'-tetramethoxy-3-biphenylcarboxylat [German] [ACD/IUPAC Name]
354128-72-6 [RN]
AC1LI2BQ
AGN-PC-0JWYLQ
CHEMBL1543291
GCWWCXVSNMNLFQ-UHFFFAOYSA-N
methyl 2',4',6,6'-tetramethoxy[1,1'-biphenyl]-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-079/15259253 [DBID]
MLS000698428 [DBID]
SMR000229360 [DBID]
ZINC00381785 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 418.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 182.0±28.8 °C
    Index of Refraction: 1.531
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 171.55
    ACD/KOC (pH 5.5): 1383.54
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.55
    ACD/KOC (pH 7.4): 1383.54
    Polar Surface Area: 63 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 288.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  3.581
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   6.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.779E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2911
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8912
   Biowin6 (MITI Non-Linear Model):   0.7967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8450
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.546E+004
      Log Koc:  4.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.343E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.135  days   
  Kb Half-Life at pH 7:       4.110  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.315 (BCF = 206.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1699  hours   (70.78 days)
    Half-Life from Model Lake : 1.869E+004  hours   (778.6 days)

 Removal In Wastewater Treatment:
    Total removal:              26.57  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.25  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.053           1.26         1000       
   Water     17              900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  3.33            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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