ChemSpider 2D Image | Isopropyl 4-cyano-5-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3-methyl-2-thiophenecarboxylate | C21H17Cl2N3O4S

Isopropyl 4-cyano-5-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC21H17Cl2N3O4S
  • Average mass478.348 Da
  • Monoisotopic mass477.031677 Da
  • ChemSpider ID3655071

More details:

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

2-Thiophenecarboxylic acid, 4-cyano-5-[[[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3-methyl-, 1-methylethyl ester [ACD/Index Name]
4-Cyano-5-({[3-(2,6-dichlorophényl)-5-méthyl-1,2-oxazol-4-yl]carbonyl}amino)-3-méthyl-2-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-cyano-5-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 4-cyano-5-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3-methylthiophene-2-carboxylate
Isopropyl-4-cyan-5-({[3-(2,6-dichlorphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
methylethyl 5-{[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]carbonylamino}-4-cyano-3-methylthiophene-2-carboxylate
MFCD01337539
propan-2-yl 4-cyano-5-({[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-3-methylthiophene-2-carboxylate
propan-2-yl 4-cyano-5-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
propan-2-yl 4-cyano-5-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-amido]-3-methylthiophene-2-carboxylate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 568.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 116.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3449.53
    ACD/KOC (pH 5.5): 11855.58
    ACD/LogD (pH 7.4): 4.96
    ACD/BCF (pH 7.4): 3447.95
    ACD/KOC (pH 7.4): 11850.12
    Polar Surface Area: 133 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 326.7±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-014  (Modified Grain method)
    Subcooled liquid VP: 6.3E-012 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):  0.00683
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.307E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -14.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9556
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0989
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7193
 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):  8.4E-010 Pa (6.3E-012 mm Hg)
  Log Koa (Koawin est  ): 20.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+003 
       Octanol/air (Koa) model:  8.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0366 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.54E+004
      Log Koc:  4.405 

 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 = 3.713 (BCF = 5159)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+013  hours   (1.354E+012 days)
    Half-Life from Model Lake : 3.546E+014  hours   (1.477E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       1.24e-005       13.5         1000       
   Water     1.57            4.32e+003    1000       
   Soil      65.6            8.64e+003    1000       
   Sediment  32.8            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

    Click to predict properties on the Chemicalize site


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