ChemSpider 2D Image | Methyl 5-{[2-(3-chlorophenoxy)propanoyl]amino}-4-cyano-3-methyl-2-thiophenecarboxylate | C17H15ClN2O4S

Methyl 5-{[2-(3-chlorophenoxy)propanoyl]amino}-4-cyano-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC17H15ClN2O4S
  • Average mass378.830 Da
  • Monoisotopic mass378.044098 Da
  • ChemSpider ID2535577

More details:

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

2-Thiophenecarboxylic acid, 5-[[2-(3-chlorophenoxy)-1-oxopropyl]amino]-4-cyano-3-methyl-, methyl ester [ACD/Index Name]
5-{[2-(3-Chlorophénoxy)propanoyl]amino}-4-cyano-3-méthyl-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{[2-(3-chlorophenoxy)propanoyl]amino}-4-cyano-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-{[2-(3-chlorphenoxy)propanoyl]amino}-4-cyan-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
28103-45-9 [RN]
352703-16-3 [RN]
5-[2-(3-Chloro-phenoxy)-propionylamino]-4-cyano-3-methyl-thiophene-2-carboxylic acid methyl ester
AC1MMIWU
AGN-PC-0K27QQ
AK-968/12384325
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 589.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.4±30.1 °C
    Index of Refraction: 1.607
    Molar Refractivity: 94.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 373.43
    ACD/KOC (pH 5.5): 2414.31
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 373.40
    ACD/KOC (pH 7.4): 2414.13
    Polar Surface Area: 117 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 272.6±5.0 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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-011  (Modified Grain method)
    Subcooled liquid VP: 2.8E-009 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):  0.5925
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -12.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2627
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0260  (months      )
   Biowin4 (Primary Survey Model) :   3.5136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8627
 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):  3.73E-007 Pa (2.8E-009 mm Hg)
  Log Koa (Koawin est  ): 16.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7921 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  468.4
      Log Koc:  2.671 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.527 (BCF = 336.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.642E+011  hours   (6.842E+009 days)
    Half-Life from Model Lake : 1.791E+012  hours   (7.464E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.54e-005       9.24         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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