ChemSpider 2D Image | Ethyl 4-acetyl-2-amino-5-methyl-3-furoate | C10H13NO4

Ethyl 4-acetyl-2-amino-5-methyl-3-furoate

  • Molecular FormulaC10H13NO4
  • Average mass211.214 Da
  • Monoisotopic mass211.084457 Da
  • ChemSpider ID1285001

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

3-Furancarboxylic acid, 4-acetyl-2-amino-5-methyl-, ethyl ester [ACD/Index Name]
4-Acétyl-2-amino-5-méthyl-3-furoate d'éthyle [French] [ACD/IUPAC Name]
99076-38-7 [RN]
Ethyl 4-acetyl-2-amino-5-methyl-3-furoate [ACD/IUPAC Name]
ethyl 4-acetyl-2-amino-5-methylfuran-3-carboxylate
Ethyl-4-acetyl-2-amino-5-methyl-3-furoat [German] [ACD/IUPAC Name]
[99076-38-7] [RN]
4-Acetyl-2-amino-5-methyl-3-furoic acid ethyl ester
4-Acetyl-2-amino-5-methyl-furan-3-carboxylic acid ethyl ester
AC1LUJY8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01796962 [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: 367.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 176.2±27.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 54.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.59
    ACD/KOC (pH 5.5): 270.99
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.59
    ACD/KOC (pH 7.4): 270.99
    Polar Surface Area: 83 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 176.7±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000478 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):  5360
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8027e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.884E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -8.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6489
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4792
   Biowin6 (MITI Non-Linear Model):   0.3223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1667
 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):  0.0637 Pa (0.000478 mm Hg)
  Log Koa (Koawin est  ): 9.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-005 
       Octanol/air (Koa) model:  0.00184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00375 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.8997 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.09
      Log Koc:  1.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.949E-001  L/mol-sec
  Kb Half-Life at pH 8:      41.161  days   
  Kb Half-Life at pH 7:       1.127  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.602E+007  hours   (1.084E+006 days)
    Half-Life from Model Lake : 2.839E+008  hours   (1.183E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000422        1.27         1000       
   Water     40.7            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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