ChemSpider 2D Image | Methyl (2E)-4-{[(3-chloro-4-hydroxyphenyl)acetyl]amino}-4-oxo-2-butenoate | C13H12ClNO5

Methyl (2E)-4-{[(3-chloro-4-hydroxyphenyl)acetyl]amino}-4-oxo-2-butenoate

  • Molecular FormulaC13H12ClNO5
  • Average mass297.691 Da
  • Monoisotopic mass297.040405 Da
  • ChemSpider ID4953145

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-{[2-(3-Chloro-4-hydroxyphényl)acétyl]amino}-4-oxo-2-buténoate de méthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxo-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-4-{[(3-chloro-4-hydroxyphenyl)acetyl]amino}-4-oxo-2-butenoate [ACD/IUPAC Name]
Methyl-(2E)-4-{[(3-chlor-4-hydroxyphenyl)acetyl]amino}-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
141805-68-7 [RN]
2-BUTENOIC ACID,4-[[(3-CHLORO-4-HYDROXYPHENYL)ACETYL]AMINO]-4-OXO-, METHYL ESTER, (2E)- (9CI)
Coniothyriomycin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 497.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 254.6±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.81
ACD/KOC (pH 5.5): 107.02
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 81.21
Polar Surface Area: 93 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 215.3±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  2558
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80214 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.975E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -13.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7681
   Biowin2 (Non-Linear Model)     :   0.9114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2224
   Biowin6 (MITI Non-Linear Model):   0.0456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0517
 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):  2.99E-008 Pa (2.24E-010 mm Hg)
  Log Koa (Koawin est  ): 15.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  656 
   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 =  25.3221 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.2531 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.069 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  501
      Log Koc:  2.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.256E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.553  days   
  Kb Half-Life at pH 7:     355.535  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.449 (BCF = 2.813)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.57E+012  hours   (1.487E+011 days)
    Half-Life from Model Lake : 3.894E+013  hours   (1.623E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2e-005          9.82         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement