ChemSpider 2D Image | 4-({2-[(2-Furylmethyl)carbamoyl]phenyl}amino)-4-oxobutanoic acid | C16H16N2O5

4-({2-[(2-Furylmethyl)carbamoyl]phenyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC16H16N2O5
  • Average mass316.309 Da
  • Monoisotopic mass316.105927 Da
  • ChemSpider ID744555

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

4-({2-[(2-Furylmethyl)carbamoyl]phenyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({2-[(2-Furylmethyl)carbamoyl]phenyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({2-[(2-furylméthyl)carbamoyl]phényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[2-[[(2-furanylmethyl)amino]carbonyl]phenyl]amino]-4-oxo- [ACD/Index Name]
3-({2-[(FURAN-2-YLMETHYL)CARBAMOYL]PHENYL}CARBAMOYL)PROPANOIC ACID
3-(N-{2-[N-(2-furylmethyl)carbamoyl]phenyl}carbamoyl)propanoic acid
3-[(2-{[(furan-2-yl)methyl]carbamoyl}phenyl)carbamoyl]propanoic acid
4-({2-[(furan-2-ylmethyl)carbamoyl]phenyl}amino)-4-oxobutanoic acid
4-(2-{[(2-furylmethyl)amino]carbonyl}anilino)-4-oxobutanoic acid
4-[(2-{[(2-furylmethyl)amino]carbonyl}phenyl)amino]-4-oxobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-360/42595967 [DBID]
BAS 12410878 [DBID]
MLS000548876 [DBID]
SMR000113739 [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: 655.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 350.1±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.64
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 109 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 234.0±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  313.5
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12254 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 :   7.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.054E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -15.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0899
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7563  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7363
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  4.81E+004 
   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 = 125.3981 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 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    :  69.16
      Log Koc:  1.840 

 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: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+014  hours   (6.181E+012 days)
    Half-Life from Model Lake : 1.618E+015  hours   (6.742E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.07e-006       2.05         1000       
   Water     25.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 681 hr

    Click to predict properties on the Chemicalize site


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