ChemSpider 2D Image | Ethyl 2-[(2-fluorobenzoyl)amino]-4-isobutyl-3-thiophenecarboxylate | C18H20FNO3S

Ethyl 2-[(2-fluorobenzoyl)amino]-4-isobutyl-3-thiophenecarboxylate

  • Molecular FormulaC18H20FNO3S
  • Average mass349.420 Da
  • Monoisotopic mass349.114807 Da
  • ChemSpider ID664524

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

2-[(2-Fluorobenzoyl)amino]-4-isobutyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-fluorobenzoyl)amino]-4-(2-methylpropyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-[(2-fluorobenzoyl)amino]-4-isobutyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-[(2-fluorobenzoyl)amino]-4-isobutylthiophene-3-carboxylate
Ethyl-2-[(2-fluorbenzoyl)amino]-4-isobutyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
312939-93-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ETHYL 2-(2-FLUOROBENZAMIDO)-4-(2-METHYLPROPYL)THIOPHENE-3-CARBOXYLATE
ethyl 2-(2-fluorobenzamido)-4-isobutylthiophene-3-carboxylate
ethyl 2-[(2-fluorobenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/12124475 [DBID]
ZINC00227442 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 413.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 203.8±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2591.84
    ACD/KOC (pH 5.5): 9661.76
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2591.75
    ACD/KOC (pH 7.4): 9661.42
    Polar Surface Area: 84 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 282.6±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-010  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  0.3394
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2102
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0312  (months      )
   Biowin4 (Primary Survey Model) :   3.7229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1457
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5375
 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):  1.04E-005 Pa (7.83E-008 mm Hg)
  Log Koa (Koawin est  ): 14.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  34.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7623 E-12 cm3/molecule-sec
      Half-Life =     0.909 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2616
      Log Koc:  3.418 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.145 (BCF = 1397)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.4E+007  hours   (2.667E+006 days)
    Half-Life from Model Lake : 6.982E+008  hours   (2.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.00108         21.8         1000       
   Water     6.2             1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

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