ChemSpider 2D Image | N-[4-(Ethoxycarbonyl)phenyl]-N~2~-(2-furylmethyl)-alpha-asparagine | C18H20N2O6

N-[4-(Ethoxycarbonyl)phenyl]-N2-(2-furylmethyl)-α-asparagine

  • Molecular FormulaC18H20N2O6
  • Average mass360.361 Da
  • Monoisotopic mass360.132141 Da
  • ChemSpider ID2203852

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

N-[4-(Ethoxycarbonyl)phenyl]-N2-(2-furylmethyl)-α-asparagin [German] [ACD/IUPAC Name]
N-[4-(Ethoxycarbonyl)phenyl]-N2-(2-furylmethyl)-α-asparagine [ACD/IUPAC Name]
N-[4-(Éthoxycarbonyl)phényl]-N2-(2-furylméthyl)-α-asparagine [French] [ACD/IUPAC Name]
1022917-39-0 [RN]
3-{[4-(ETHOXYCARBONYL)PHENYL]CARBAMOYL}-3-[(FURAN-2-YLMETHYL)AMINO]PROPANOIC ACID
3-{[4-(ETHOXYCARBONYL)PHENYL]CARBAMOYL}-3-{[(FURAN-2-YL)METHYL]AMINO}PROPANOIC ACID
4-(4-ethoxycarbonylanilino)-3-(furan-2-ylmethylamino)-4-oxobutanoic acid
4-{3-Carboxy-2-[(furan-2-ylmethyl)-amino]-propionylamino}-benzoic acid ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03405942 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05043654 [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: 602.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 317.9±31.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 15.16
    ACD/LogD (pH 7.4): -0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 118 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 273.8±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-010 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):  112.4
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61703 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.742E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -17.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1868
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8778  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3753
   Biowin6 (MITI Non-Linear Model):   0.0997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0647
 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):  2.44E-008 Pa (1.83E-010 mm Hg)
  Log Koa (Koawin est  ): 19.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  123 
       Octanol/air (Koa) model:  2.96E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.8938 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.4
      Log Koc:  2.368 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.881E+015  hours   (2.45E+014 days)
    Half-Life from Model Lake : 6.415E+016  hours   (2.673E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       4.55e-008       1.3          1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 706 hr

    Click to predict properties on the Chemicalize site


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