ChemSpider 2D Image | 2,3-Dimethoxybenzyl 4-isobutoxy-3-methoxybenzoate | C21H26O6

2,3-Dimethoxybenzyl 4-isobutoxy-3-methoxybenzoate

  • Molecular FormulaC21H26O6
  • Average mass374.427 Da
  • Monoisotopic mass374.172943 Da
  • ChemSpider ID10967109

More details:

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

2,3-Dimethoxybenzyl 4-isobutoxy-3-methoxybenzoate [ACD/IUPAC Name]
2,3-Dimethoxybenzyl-4-isobutoxy-3-methoxybenzoat [German] [ACD/IUPAC Name]
4-Isobutoxy-3-méthoxybenzoate de 2,3-diméthoxybenzyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy-4-(2-methylpropoxy)-, (2,3-dimethoxyphenyl)methyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 208.5±27.4 °C
Index of Refraction: 1.530
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.07
ACD/KOC (pH 5.5): 2755.06
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.07
ACD/KOC (pH 7.4): 2755.06
Polar Surface Area: 63 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 333.9±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 7.56E-007 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):  1.083
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-011  atm-m3/mole
   Group Method:   3.30E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -8.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2711
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2794  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7173
   Biowin6 (MITI Non-Linear Model):   0.6168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6024
 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):  0.000101 Pa (7.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3497 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.657E+004
      Log Koc:  4.937 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.744E-002  L/mol-sec
  Kb Half-Life at pH 8:     118.955  days   
  Kb Half-Life at pH 7:       3.257  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.554 (BCF = 358)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3435  hours   (143.1 days)
    Half-Life from Model Lake : 3.764E+004  hours   (1568 days)

 Removal In Wastewater Treatment:
    Total removal:              41.53  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           3.65         1000       
   Water     15.6            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  6.27            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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