ChemSpider 2D Image | Methyl 2-({5-[(3,4-dimethylphenoxy)methyl]-2-furoyl}amino)benzoate | C22H21NO5

Methyl 2-({5-[(3,4-dimethylphenoxy)methyl]-2-furoyl}amino)benzoate

  • Molecular FormulaC22H21NO5
  • Average mass379.406 Da
  • Monoisotopic mass379.141968 Da
  • ChemSpider ID1065971

More details:

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

2-({5-[(3,4-Diméthylphénoxy)méthyl]-2-furoyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[5-[(3,4-dimethylphenoxy)methyl]-2-furanyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({5-[(3,4-dimethylphenoxy)methyl]-2-furoyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({5-[(3,4-dimethylphenoxy)methyl]-2-furoyl}amino)benzoat [German] [ACD/IUPAC Name]
445239-26-9 [RN]
methyl 2-({5-[(3,4-dimethylphenoxy)methyl]-2-furyl}carbonylamino)benzoate
methyl 2-[({5-[(3,4-dimethylphenoxy)methyl]furan-2-yl}carbonyl)amino]benzoate
methyl 2-[5-(3,4-dimethylphenoxymethyl)furan-2-amido]benzoate
methyl 2-{5-[(3,4-dimethylphenoxy)methyl]furan-2-amido}benzoate
WAY-325434

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

MLS000519395 [DBID]
SMR000129814 [DBID]
ZINC01083486 [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: 487.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.3±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2274.32
ACD/KOC (pH 5.5): 8798.94
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2274.28
ACD/KOC (pH 7.4): 8798.80
Polar Surface Area: 78 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 306.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-009 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):  0.115
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.554E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1925
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2389  (months      )
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3506
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0712
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  2.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7330 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7219
      Log Koc:  3.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.405 (BCF = 2538)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+010  hours   (1.04E+009 days)
    Half-Life from Model Lake : 2.722E+011  hours   (1.134E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       7.47e-005       1.5          1000       
   Water     4.78            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29.3            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

Click to predict properties on the Chemicalize site


Advertisement