ChemSpider 2D Image | N~2~-2-Furoylasparagine | C9H10N2O5

N2-2-Furoylasparagine

  • Molecular FormulaC9H10N2O5
  • Average mass226.186 Da
  • Monoisotopic mass226.058975 Da
  • ChemSpider ID2105501

More details:

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

Asparagine, N2-(2-furanylcarbonyl)- [ACD/Index Name]
N2-2-Furoylasparagin [German] [ACD/IUPAC Name]
N2-2-Furoylasparagine [ACD/IUPAC Name]
N2-2-Furoylasparagine [French] [ACD/IUPAC Name]
1396964-15-0 [RN]
3-CARBAMOYL-2-(FURAN-2-YLFORMAMIDO)PROPANOIC ACID
3-CARBAMOYL-2-[(FURAN-2-YL)FORMAMIDO]PROPANOIC ACID
4-AMINO-2-(2-FUROYLAMINO)-4-OXOBUTANOIC ACID
4-amino-2-(furan-2-carbonylamino)-4-oxobutanoic acid
4-amino-2-(furan-2-carboxamido)-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0066976 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 639.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.2±3.0 kJ/mol
    Flash Point: 340.3±31.5 °C
    Index of Refraction: 1.561
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.91
    ACD/LogD (pH 5.5): -3.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 123 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 157.9±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) =  -2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-010  (Modified Grain method)
    Subcooled liquid VP: 6.84E-008 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):  7.925e+004
       log Kow used: -2.00 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.173E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.00  (KowWin est)
  Log Kaw used:  -14.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1329
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9555  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3178  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.3995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5390
 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):  9.12E-006 Pa (6.84E-008 mm Hg)
  Log Koa (Koawin est  ): 12.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0665 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.828E+012  hours   (1.595E+011 days)
    Half-Life from Model Lake : 4.176E+013  hours   (1.74E+012 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       1.01e-007       3.72         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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