ChemSpider 2D Image | Methyl 4-(4-butylphenyl)-2-(2-furoylamino)-5-methyl-3-thiophenecarboxylate | C22H23NO4S

Methyl 4-(4-butylphenyl)-2-(2-furoylamino)-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID1388278

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

3-Thiophenecarboxylic acid, 4-(4-butylphenyl)-2-[(2-furanylcarbonyl)amino]-5-methyl-, methyl ester [ACD/Index Name]
4-(4-Butylphényl)-2-(2-furoylamino)-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(4-butylphenyl)-2-(2-furoylamino)-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-(4-butylphenyl)-2-(2-furoylamino)-5-methylthiophene-3-carboxylate
Methyl-4-(4-butylphenyl)-2-(2-furoylamino)-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-Butyl-phenyl)-2-[(furan-2-carbonyl)-amino]-5-methyl-thiophene-3-carboxylic acid methyl ester
445004-85-3 [RN]
METHYL 4-(4-BUTYLPHENYL)-2-(FURAN-2-AMIDO)-5-METHYLTHIOPHENE-3-CARBOXYLATE
methyl 4-(4-butylphenyl)-2-(furan-2-carbonylamino)-5-methylthiophene-3-carboxylate
methyl 4-(4-butylphenyl)-2-(furan-2-carboxamido)-5-methylthiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40707825 [DBID]
ZINC02102039 [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: 454.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.6±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.76
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14268.03
    ACD/KOC (pH 5.5): 32755.31
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14267.77
    ACD/KOC (pH 7.4): 32754.70
    Polar Surface Area: 97 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 325.9±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  0.03472
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -10.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1604
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8407  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1429
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1464
 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):  6.04E-008 Pa (4.53E-010 mm Hg)
  Log Koa (Koawin est  ): 16.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.7 
       Octanol/air (Koa) model:  4.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.6403 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.465E+004
      Log Koc:  4.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.773 (BCF = 5930)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+009  hours   (5.207E+007 days)
    Half-Life from Model Lake : 1.363E+010  hours   (5.681E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0105          3.14         1000       
   Water     4.15            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  45.8            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

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