ChemSpider 2D Image | Methyl 4-[(4-formyl-2-methoxyphenoxy)methyl]benzoate | C17H16O5

Methyl 4-[(4-formyl-2-methoxyphenoxy)methyl]benzoate

  • Molecular FormulaC17H16O5
  • Average mass300.306 Da
  • Monoisotopic mass300.099762 Da
  • ChemSpider ID766693

More details:






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

4-(4-Formyl-2-methoxy-phenoxymethyl)-benzoic acid methyl ester
4-[(4-Formyl-2-méthoxyphénoxy)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-formyl-2-methoxyphenoxy)methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-formyl-2-methoxyphenoxy)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(4-formyl-2-methoxyphenoxy)methyl]benzoat [German] [ACD/IUPAC Name]
MFCD01893327 [MDL number]
351336-10-2 [RN]
methyl 4-(4-formyl-2-methoxyphenoxymethyl)benzoate
methyl-4-(4-formyl-2-methoxyphenoxymethyl)benzoate

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

ZINC00447270 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 257.6±15.3 °C
Index of Refraction: 1.582
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.53
ACD/KOC (pH 5.5): 1235.87
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.53
ACD/KOC (pH 7.4): 1235.87
Polar Surface Area: 62 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 247.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-007  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  40.95
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-011  atm-m3/mole
   Group Method:   8.10E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.654E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -9.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3272
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9669
   Biowin6 (MITI Non-Linear Model):   0.9203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6520
 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):  0.000695 Pa (5.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6142 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.5
      Log Koc:  2.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.608E-002  L/mol-sec
  Kb Half-Life at pH 8:     143.048  days   
  Kb Half-Life at pH 7:       3.916  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.532 (BCF = 34.01)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.253E+006  hours   (5.219E+004 days)
    Half-Life from Model Lake : 1.366E+007  hours   (5.694E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.00727         7.42         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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