ChemSpider 2D Image | Ethyl 2-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C22H21ClN2O4S

Ethyl 2-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC22H21ClN2O4S
  • Average mass444.931 Da
  • Monoisotopic mass444.091064 Da
  • ChemSpider ID1281592

More details:






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

2-({[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl]carbonyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-({[3-(2-chlorphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
301680-88-6 [RN]
c22h21cln2o4s
ETHYL 2-((3-(2-CHLOROPHENYL)-5-METHYLISOXAZOL-4-YL)CARBONYLAMINO)-4,5,6,7-TETRAHYDROBENZO[B]THIOPHENE-3-CARBOXYLATE
ethyl 2-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
ethyl 2-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-amido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2194/0092298 [DBID]
BAS 00843124 [DBID]
BIM-0035229.P001 [DBID]
CBMicro_035445 [DBID]
ChemDiv1_023291 [DBID]
ZINC01787730 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 579.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.4±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14891.95
ACD/KOC (pH 5.5): 33774.30
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14891.46
ACD/KOC (pH 7.4): 33773.19
Polar Surface Area: 110 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 328.5±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-014  (Modified Grain method)
    Subcooled liquid VP: 3.62E-011 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):  0.01234
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -12.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9016
   Biowin2 (Non-Linear Model)     :   0.9600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8708  (months      )
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0828
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2529
 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):  4.83E-009 Pa (3.62E-011 mm Hg)
  Log Koa (Koawin est  ): 18.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  622 
       Octanol/air (Koa) model:  1.65E+006 
   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 =  76.4004 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.680 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    :  1.125E+005
      Log Koc:  5.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.911 (BCF = 8145)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.479E+011  hours   (1.45E+010 days)
    Half-Life from Model Lake : 3.795E+012  hours   (1.581E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.000413        3.36         1000       
   Water     2.43            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  47.2            1.3e+004     0          
     Persistence Time: 5.19e+003 hr




                    

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