ChemSpider 2D Image | Propyl 2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate | C21H21NO4S

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

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID1388650

More details:






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

2-[(2-Méthyl-3-furoyl)amino]-4-(4-méthylphényl)-3-thiophènecarboxylate de propyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[(2-methyl-3-furanyl)carbonyl]amino]-4-(4-methylphenyl)-, propyl ester [ACD/Index Name]
Propyl 2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Propyl 2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
Propyl-2-[(2-methyl-3-furoyl)amino]-4-(4-methylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[(2-Methyl-furan-3-carbonyl)-amino]-4-p-tolyl-thiophene-3-carboxylic acid propyl ester
445014-07-3 [RN]
AC1LWTE1
AGN-PC-0K8WSE
AKOS003306609
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40709998 [DBID]
ZINC02102915 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 463.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 233.8±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 106.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5067.37
ACD/KOC (pH 5.5): 15612.62
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5067.35
ACD/KOC (pH 7.4): 15612.55
Polar Surface Area: 97 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 309.3±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  0.06838
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -10.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0587
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2814
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9991
 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):  1.2E-007 Pa (9.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  3.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6363 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.307 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    :  1.793E+004
      Log Koc:  4.254 

 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 = 3.586 (BCF = 3852)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+009  hours   (6.795E+007 days)
    Half-Life from Model Lake : 1.779E+010  hours   (7.413E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00499         4.61         1000       
   Water     5.16            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  37.6            8.1e+003     0          
     Persistence Time: 2.78e+003 hr




                    

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