(4-{[(2Z)-3-(2-Furyl)-2-propenoyl]amino}phenoxy)acetic acid

Molecular FormulaC₁₅H₁₃NO₅
Average mass287.267 Da
Monoisotopic mass287.079376 Da
ChemSpider ID1467464

- Double-bond stereo

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Names and Synonyms

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

(4-{[(2Z)-3-(2-Furyl)-2-propenoyl]amino}phenoxy)acetic acid [ACD/IUPAC Name]

(4-{[(2Z)-3-(2-Furyl)-2-propenoyl]amino}phenoxy)essigsäure [German] [ACD/IUPAC Name]

Acetic acid, 2-[4-[[(2Z)-3-(2-furanyl)-1-oxo-2-propen-1-yl]amino]phenoxy]- [ACD/Index Name]

Acide (4-{[(2Z)-3-(2-furyl)-2-propenoyl]amino}phénoxy)acétique [French] [ACD/IUPAC Name]

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

Density:	1.4±0.1 g/cm³
Boiling Point:	549.1±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization:	87.2±3.0 kJ/mol
Flash Point:	285.9±30.1 °C
Index of Refraction:	1.652
Molar Refractivity:	76.5±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	2.51
ACD/LogD (pH 5.5):	-0.37
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.34
ACD/LogD (pH 7.4):	-1.69
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	89 Å²
Polarizability:	30.3±0.5 10^-24cm³
Surface Tension:	59.7±3.0 dyne/cm
Molar Volume:	209.3±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):  491.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-010  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  432.1
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1770.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.531E-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:  -13.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0255
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8166  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4798
   Biowin6 (MITI Non-Linear Model):   0.2503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1561
 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):  6.11E-006 Pa (4.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.491 
       Octanol/air (Koa) model:  817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5088 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 102.1688 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.290 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.6
      Log Koc:  2.028 

 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:  4.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.191E+012  hours   (9.127E+010 days)
    Half-Life from Model Lake :  2.39E+013  hours   (9.957E+011 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       2.49e-007       2.35         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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(4-{[(2Z)-3-(2-Furyl)-2-propenoyl]amino}phenoxy)acetic acid

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