ChemSpider 2D Image | 3-(2-Furoylamino)-3-phenylpropanoic acid | C14H13NO4

3-(2-Furoylamino)-3-phenylpropanoic acid

  • Molecular FormulaC14H13NO4
  • Average mass259.257 Da
  • Monoisotopic mass259.084473 Da
  • ChemSpider ID2157300

More details:

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

3-(2-Furoylamino)-3-phenylpropanoic acid [ACD/IUPAC Name]
3-(2-Furoylamino)-3-phenylpropansäure [German] [ACD/IUPAC Name]
3-[(furan-2-yl)formamido]-3-phenylpropanoic acid
500002-15-3 [RN]
Acide 3-(2-furoylamino)-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[(2-furanylcarbonyl)amino]- [ACD/Index Name]
3-(2-furoylamino)-3-phenylpropanoicacid
3-(2-furylcarbonylamino)-3-phenylpropanoic acid
3-(furan-2-carboxamido)-3-phenylpropanoic acid
3-(furan-2-ylformamido)-3-phenylpropanoic acid
More...

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

AG-690/12556044 [DBID]
BAS 01399176 [DBID]
BIM-0042717.P001 [DBID]
CBMicro_042623 [DBID]
MFCD02108132 [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: 517.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 266.5±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.08
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 201.7±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-009  (Modified Grain method)
    Subcooled liquid VP: 3.29E-007 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):  733.9
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5238.7 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 :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0350
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9586  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3540
   Biowin6 (MITI Non-Linear Model):   0.2166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0312
 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):  4.39E-005 Pa (3.29E-007 mm Hg)
  Log Koa (Koawin est  ): 14.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  79.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2104 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.7
      Log Koc:  2.421 

 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: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+011  hours   (1.015E+010 days)
    Half-Life from Model Lake : 2.657E+012  hours   (1.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       3.48e-007       4.41         1000       
   Water     26.4            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 676 hr

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