ChemSpider 2D Image | 2-[(3-Chloro-4-fluorophenyl)amino]-2-oxoethyl 5-methyl-2-furoate | C14H11ClFNO4

2-[(3-Chloro-4-fluorophenyl)amino]-2-oxoethyl 5-methyl-2-furoate

  • Molecular FormulaC14H11ClFNO4
  • Average mass311.693 Da
  • Monoisotopic mass311.036072 Da
  • ChemSpider ID1904731

More details:

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

2-[(3-Chlor-4-fluorphenyl)amino]-2-oxoethyl-5-methyl-2-furoat [German] [ACD/IUPAC Name]
2-[(3-Chloro-4-fluorophenyl)amino]-2-oxoethyl 5-methyl-2-furoate [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-methyl-, 2-[(3-chloro-4-fluorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-Méthyl-2-furoate de 2-[(3-chloro-4-fluorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC03439921 [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: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.66
ACD/KOC (pH 5.5): 1525.62
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.60
ACD/KOC (pH 7.4): 1525.13
Polar Surface Area: 69 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 220.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  23.17
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.585E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0457
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9080  (months      )
   Biowin4 (Primary Survey Model) :   3.6120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4107
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7851
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3837 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1043
      Log Koc:  3.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.982  days   
  Kb Half-Life at pH 7:     329.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.694 (BCF = 49.48)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.274E+007  hours   (2.197E+006 days)
    Half-Life from Model Lake : 5.753E+008  hours   (2.397E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000193        6.69         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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