ChemSpider 2D Image | 1-(1H-Imidazol-1-yl)-3-phenoxy-2-propanyl 4-methoxybenzoate | C20H20N2O4

1-(1H-Imidazol-1-yl)-3-phenoxy-2-propanyl 4-methoxybenzoate

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID2105431

More details:






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

1-(1H-Imidazol-1-yl)-3-phenoxy-2-propanyl 4-methoxybenzoate [ACD/IUPAC Name]
1-(1H-Imidazol-1-yl)-3-phenoxy-2-propanyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
4-Méthoxybenzoate de 1-(1H-imidazol-1-yl)-3-phénoxy-2-propanyle [French] [ACD/IUPAC Name]
4-Methoxy-benzoic acid 2-imidazol-1-yl-1-phenoxymethyl-ethyl ester
Benzoic acid, 4-methoxy-, 2-(1H-imidazol-1-yl)-1-(phenoxymethyl)ethyl ester [ACD/Index Name]
(1-imidazol-1-yl-3-phenoxypropan-2-yl) 4-methoxybenzoate
1-(1H-Imidazol-1-yl)-3-phenoxypropan-2-yl 4-methoxybenzoate
1-(IMIDAZOL-1-YL)-3-PHENOXYPROPAN-2-YL 4-METHOXYBENZOATE
2-(1H-imidazol-1-yl)-1-(phenoxymethyl)ethyl 4-methoxybenzoate
329726-55-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02077837 [DBID]
ChemDiv2_000908 [DBID]
MLS000104457 [DBID]
SMR000054392 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 26.13
ACD/KOC (pH 5.5): 178.45
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 270.01
ACD/KOC (pH 7.4): 1843.99
Polar Surface Area: 63 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 300.3±7.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-010  (Modified Grain method)
    Subcooled liquid VP: 4.13E-008 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):  3.196
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.689E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1459
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5452
   Biowin6 (MITI Non-Linear Model):   0.4169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2435
 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):  5.51E-006 Pa (4.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7892 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6889
      Log Koc:  3.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.979E-002  L/mol-sec
  Kb Half-Life at pH 8:     269.328  days   
  Kb Half-Life at pH 7:       7.374  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.251 (BCF = 178.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.465E+007  hours   (2.694E+006 days)
    Half-Life from Model Lake : 7.053E+008  hours   (2.939E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00357         2.83         1000       
   Water     11.3            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.79            8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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