ChemSpider 2D Image | Isopropyl 4-(4-chlorophenyl)-5-methyl-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate | C20H22ClNO4S

Isopropyl 4-(4-chlorophenyl)-5-methyl-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC20H22ClNO4S
  • Average mass407.911 Da
  • Monoisotopic mass407.095795 Da
  • ChemSpider ID2847742

More details:

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

3-Thiophenecarboxylic acid, 4-(4-chlorophenyl)-5-methyl-2-[[(tetrahydro-2-furanyl)carbonyl]amino]-, 1-methylethyl ester [ACD/Index Name]
4-(4-Chlorophényl)-5-méthyl-2-[(tétrahydro-2-furanylcarbonyl)amino]-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-(4-chlorophenyl)-5-methyl-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 4-(4-chlorophenyl)-5-methyl-2-[(tetrahydrofuran-2-ylcarbonyl)amino]thiophene-3-carboxylate
Isopropyl-4-(4-chlorphenyl)-5-methyl-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-Chloro-phenyl)-5-methyl-2-[(tetrahydro-furan-2-carbonyl)-amino]-thiophene-3-carboxylic acid isopropyl ester
495382-82-6 [RN]
AC1μ430
AGN-PC-0JZ914
AKOS003294400
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40641997 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 562.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.9±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1710.18
    ACD/KOC (pH 5.5): 7174.77
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1710.17
    ACD/KOC (pH 7.4): 7174.73
    Polar Surface Area: 93 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 312.6±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-012  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  0.112
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.874E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -12.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4626
   Biowin2 (Non-Linear Model)     :   0.2930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0936  (months      )
   Biowin4 (Primary Survey Model) :   3.4500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0727
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6185
 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):  1.11E-007 Pa (8.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27 
       Octanol/air (Koa) model:  4.28E+004 
   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 = 112.3906 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2002
      Log Koc:  3.301 

 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 = 3.256 (BCF = 1803)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.095E+010  hours   (2.54E+009 days)
    Half-Life from Model Lake : 6.649E+011  hours   (2.771E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.000122        2.28         1000       
   Water     5.59            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  23.1            1.3e+004     0          
     Persistence Time: 3.68e+003 hr

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