ChemSpider 2D Image | 3-(2-Furoylamino)-3-(4-methoxyphenyl)propanoic acid | C15H15NO5

3-(2-Furoylamino)-3-(4-methoxyphenyl)propanoic acid

  • Molecular FormulaC15H15NO5
  • Average mass289.283 Da
  • Monoisotopic mass289.095032 Da
  • ChemSpider ID2374588

More details:

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

3-(2-Furoylamino)-3-(4-methoxyphenyl)propanoic acid [ACD/IUPAC Name]
3-(2-Furoylamino)-3-(4-methoxyphenyl)propansäure [German] [ACD/IUPAC Name]
3-(furan-2-carboxamido)-3-(4-methoxyphenyl)propanoic acid
332052-52-5 [RN]
Acide 3-(2-furoylamino)-3-(4-méthoxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[(2-furanylcarbonyl)amino]-4-methoxy- [ACD/Index Name]
(3S)-3-[[2-furanyl(oxo)methyl]amino]-3-(4-methoxyphenyl)propanoate
[332052-52-5] [RN]
3-(2-furylcarbonylamino)-3-(4-methoxyphenyl)propanoic acid
3-(FURAN-2-YLFORMAMIDO)-3-(4-METHOXYPHENYL)PROPANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00866782 [DBID]
CCRIS 4693 [DBID]
MFCD01366662 [DBID]
MLS000122805 [DBID]
SMR000123459 [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: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 288.1±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.50
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 225.7±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  422.2
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2750.6 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 :   2.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.827E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -14.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0246
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8122  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4521
   Biowin6 (MITI Non-Linear Model):   0.2829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0555
 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):  1.13E-005 Pa (8.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2914 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187.7
      Log Koc:  2.273 

 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: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.349E+012  hours   (1.812E+011 days)
    Half-Life from Model Lake : 4.744E+013  hours   (1.977E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.91e-008       3.2          1000       
   Water     25.3            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.0731          3.24e+003    0          
     Persistence Time: 686 hr

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