ChemSpider 2D Image | Propyl 5-methyl-2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate | C22H23NO4S

Propyl 5-methyl-2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID1388474

More details:

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

3-Thiophenecarboxylic acid, 5-methyl-2-[[(2-methyl-3-furanyl)carbonyl]amino]-4-(4-methylphenyl)-, propyl ester [ACD/Index Name]
5-Méthyl-2-[(2-méthyl-3-furoyl)amino]-4-(4-méthylphényl)-3-thiophènecarboxylate de propyle [French] [ACD/IUPAC Name]
Propyl 5-methyl-2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Propyl-5-methyl-2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
495395-25-0 [RN]
5-Methyl-2-[(2-methyl-furan-3-carbonyl)-amino]-4-p-tolyl-thiophene-3-carboxylic acid propyl ester
AC1LWSVG
AGN-PC-0K8WOG
AKOS003796487
IHXXHBDDJUZUQG-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708946 [DBID]
ZINC02102501 [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: 461.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.0±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.09
    ACD/LogD (pH 5.5): 5.71
    ACD/BCF (pH 5.5): 12820.27
    ACD/KOC (pH 5.5): 30340.40
    ACD/LogD (pH 7.4): 5.71
    ACD/BCF (pH 7.4): 12820.22
    ACD/KOC (pH 7.4): 30340.27
    Polar Surface Area: 97 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 325.6±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.67  (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):  0.0191
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026787 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]:  5.093E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -10.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.609
      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)    :   0.2729
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2754
 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  ): 16.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.7 
       Octanol/air (Koa) model:  9.98E+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 =  89.5601 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 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    :  2.965E+004
      Log Koc:  4.472 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.007 (BCF = 1.016e+004)
       log Kow used: 6.11 (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:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.00519         2.87         1000       
   Water     2.24            1.44e+003    1000       
   Soil      46.7            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 5.1e+003 hr

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