ChemSpider 2D Image | Isopropyl 4-(2,5-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate | C22H23NO4S

Isopropyl 4-(2,5-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID871758

More details:

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

3-Thiophenecarboxylic acid, 4-(2,5-dimethylphenyl)-2-[[(2-methyl-3-furanyl)carbonyl]amino]-, 1-methylethyl ester [ACD/Index Name]
4-(2,5-Diméthylphényl)-2-[(2-méthyl-3-furoyl)amino]-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-(2,5-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 4-(2,5-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]thiophene-3-carboxylate
Isopropyl-4-(2,5-dimethylphenyl)-2-[(2-methyl-3-furoyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(2,5-Dimethyl-phenyl)-2-[(2-methyl-furan-3-carbonyl)-amino]-thiophene-3-carboxylic acid isopropyl ester
445002-00-6 [RN]
AC1LJZ3A
AGN-PC-0JZB7A
AKOS003303903
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40642672 [DBID]
ZINC00668845 [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: 454.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 228.9±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.91
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 12493.92
    ACD/KOC (pH 5.5): 29785.52
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12493.87
    ACD/KOC (pH 7.4): 29785.39
    Polar Surface Area: 97 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 326.0±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-012  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  0.02207
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.299E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -10.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1066
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1822  (months      )
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1238
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5728
 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):  9.15E-008 Pa (6.86E-010 mm Hg)
  Log Koa (Koawin est  ): 16.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.8 
       Octanol/air (Koa) model:  8.49E+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 =  67.8398 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.485E+004
      Log Koc:  4.395 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.950 (BCF = 8923)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+009  hours   (6.268E+007 days)
    Half-Life from Model Lake : 1.641E+010  hours   (6.837E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.00377         3.78         1000       
   Water     2.35            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  49              1.3e+004     0          
     Persistence Time: 5.13e+003 hr

    Click to predict properties on the Chemicalize site


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