ChemSpider 2D Image | Ethyl 4-(4-butylphenyl)-2-[(2,5-dimethyl-3-furoyl)amino]-5-methyl-3-thiophenecarboxylate | C25H29NO4S

Ethyl 4-(4-butylphenyl)-2-[(2,5-dimethyl-3-furoyl)amino]-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC25H29NO4S
  • Average mass439.567 Da
  • Monoisotopic mass439.181732 Da
  • ChemSpider ID1391402

More details:

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

3-Thiophenecarboxylic acid, 4-(4-butylphenyl)-2-[[(2,5-dimethyl-3-furanyl)carbonyl]amino]-5-methyl-, ethyl ester [ACD/Index Name]
4-(4-Butylphényl)-2-[(2,5-diméthyl-3-furoyl)amino]-5-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-butylphenyl)-2-[(2,5-dimethyl-3-furoyl)amino]-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 4-(4-butylphenyl)-2-[(2,5-dimethyl-3-furoyl)amino]-5-methylthiophene-3-carboxylate
Ethyl-4-(4-butylphenyl)-2-[(2,5-dimethyl-3-furoyl)amino]-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-Butyl-phenyl)-2-[(2,5-dimethyl-furan-3-carbonyl)-amino]-5-methyl-thiophene-3-carboxylic acid ethyl ester
445231-74-3 [RN]
AC1LX1UX
AGN-PC-0K8YE1
AKOS003283378
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41022873 [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: 504.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.6±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 125.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 8.61
    ACD/LogD (pH 5.5): 6.89
    ACD/BCF (pH 5.5): 102455.49
    ACD/KOC (pH 5.5): 134313.59
    ACD/LogD (pH 7.4): 6.89
    ACD/BCF (pH 7.4): 102455.04
    ACD/KOC (pH 7.4): 134313.00
    Polar Surface Area: 97 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 374.9±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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.63E-011 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):  0.0005154
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00074513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.64  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2497
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6731
 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):  7.51E-009 Pa (5.63E-011 mm Hg)
  Log Koa (Koawin est  ): 17.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  400 
       Octanol/air (Koa) model:  1.73E+005 
   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 = 101.2925 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.267 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    :  1.711E+005
      Log Koc:  5.233 

 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 = 3.930 (BCF = 8504)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.129E+008  hours   (3.387E+007 days)
    Half-Life from Model Lake : 8.868E+009  hours   (3.695E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0272          2.53         1000       
   Water     1.87            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  66.4            8.1e+003     0          
     Persistence Time: 3.31e+003 hr

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