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Search term: MF = 'C_{14}H_{12}ClNO_{4}'
ChemSpider 2D Image | 3-(3-Chlorophenyl)-3-(2-furoylamino)propanoic acid | C14H12ClNO4

3-(3-Chlorophenyl)-3-(2-furoylamino)propanoic acid

  • Molecular FormulaC14H12ClNO4
  • Average mass293.702 Da
  • Monoisotopic mass293.045471 Da
  • ChemSpider ID4098146

More details:

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

3-(3-Chlorophenyl)-3-(2-furoylamino)propanoic acid [ACD/IUPAC Name]
3-(3-Chlorphenyl)-3-(2-furoylamino)propansäure [German] [ACD/IUPAC Name]
Acide 3-(3-chlorophényl)-3-(2-furoylamino)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-chloro-β-[(2-furanylcarbonyl)amino]- [ACD/Index Name]
3-(3-chlorophenyl)-3-(2-furylcarbonylamino)propanoic acid
3-(3-CHLOROPHENYL)-3-(FURAN-2-YLFORMAMIDO)PROPANOIC ACID
3-(3-Chloro-phenyl)-3-[(furan-2-carbonyl)-amino]-propionic acid
3-(3-CHLOROPHENYL)-3-[(FURAN-2-YL)FORMAMIDO]PROPANOIC ACID
3-(3-chlorophenyl)-3-[(furan-2-ylcarbonyl)amino]propanoic acid

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

A3455/0146704 [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: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 277.8±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 18.08
ACD/LogD (pH 7.4): -0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 213.6±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  131.4
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1206.4 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 :   2.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.559E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7081
   Biowin2 (Non-Linear Model)     :   0.5392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2495
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5562
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 15.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  470 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8386 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  427.1
      Log Koc:  2.630 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.508E+011  hours   (1.462E+010 days)
    Half-Life from Model Lake : 3.827E+012  hours   (1.595E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       2.82e-007       4.52         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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