ChemSpider 2D Image | 3-[(2-Furylmethyl)amino]-4-methoxy-4-oxobutanoic acid | C10H13NO5

3-[(2-Furylmethyl)amino]-4-methoxy-4-oxobutanoic acid

  • Molecular FormulaC10H13NO5
  • Average mass227.214 Da
  • Monoisotopic mass227.079376 Da
  • ChemSpider ID2951958

More details:

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

3-[(2-Furylmethyl)amino]-4-methoxy-4-oxobutanoic acid [ACD/IUPAC Name]
3-[(2-Furylmethyl)amino]-4-methoxy-4-oxobutansäure [German] [ACD/IUPAC Name]
3-[(furan-2-ylmethyl)amino]-4-methoxy-4-oxobutanoic acid
3-{[(furan-2-yl)methyl]amino}-4-methoxy-4-oxobutanoic acid
Acide 3-[(2-furylméthyl)amino]-4-méthoxy-4-oxobutanoïque [French] [ACD/IUPAC Name]
Aspartic acid, N-(2-furanylmethyl)-, 1-methyl ester [ACD/Index Name]
1024018-61-8 [RN]
2-[(Furan-2-ylmethyl)-amino]-succinic acid 1-methyl ester
3-((furan-2-ylmethyl)amino)-4-methoxy-4-oxobutanoic acid
3-[(furan-2-ylmethyl)amino]-4-methoxy-4-oxobutanoic acid (non-preferred name)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 386.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 187.8±27.9 °C
    Index of Refraction: 1.512
    Molar Refractivity: 53.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): -0.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.61
    ACD/LogD (pH 7.4): -2.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 178.4±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) =  -3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 2.12E-006 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):  1.15e+005
       log Kow used: -3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.797E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.08  (KowWin est)
  Log Kaw used:  -10.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0401
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2263  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1777  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5625
   Biowin6 (MITI Non-Linear Model):   0.4619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8589
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000283 Pa (2.12E-006 mm Hg)
  Log Koa (Koawin est  ): 7.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  7.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.277 
       Mackay model           :  0.459 
       Octanol/air (Koa) model:  0.000635 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.8012 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.56
      Log Koc:  1.372 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.08 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+009  hours   (5.856E+007 days)
    Half-Life from Model Lake : 1.533E+010  hours   (6.388E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.82e-005       1.42         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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