ChemSpider 2D Image | Methyl 4,5-dimethoxy-2-[(5-methyl-2-furoyl)amino]benzoate | C16H17NO6

Methyl 4,5-dimethoxy-2-[(5-methyl-2-furoyl)amino]benzoate

  • Molecular FormulaC16H17NO6
  • Average mass319.309 Da
  • Monoisotopic mass319.105591 Da
  • ChemSpider ID1047796

More details:

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

4,5-Diméthoxy-2-[(5-méthyl-2-furoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,5-dimethoxy-2-[[(5-methyl-2-furanyl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4,5-dimethoxy-2-[(5-methyl-2-furoyl)amino]benzoate [ACD/IUPAC Name]
Methyl-4,5-dimethoxy-2-[(5-methyl-2-furoyl)amino]benzoat [German] [ACD/IUPAC Name]
4,5-Dimethoxy-2-[(5-methyl-furan-2-carbonyl)-amino]-benzoic acid methyl ester
methyl 4,5-dimethoxy-2-[(5-methyl(2-furyl))carbonylamino]benzoate
methyl 4,5-dimethoxy-2-{[(5-methylfuran-2-yl)carbonyl]amino}benzoate
MFCD06005302

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

MLS000538983 [DBID]
SMR000144799 [DBID]
ZINC01056450 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.1±27.9 °C
Index of Refraction: 1.570
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.25
ACD/KOC (pH 5.5): 948.59
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.24
ACD/KOC (pH 7.4): 948.46
Polar Surface Area: 87 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 253.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  52.65
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -11.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2983
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9071  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6986
   Biowin6 (MITI Non-Linear Model):   0.5327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1961
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  86.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.4503 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.88
      Log Koc:  1.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.495E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.024  days   
  Kb Half-Life at pH 7:       2.930  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.332 (BCF = 21.5)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.453E+010  hours   (1.439E+009 days)
    Half-Life from Model Lake : 3.767E+011  hours   (1.57E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.73e-006       1.88         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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