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Search term: MF = 'C_{20}H_{17}ClN_{2}O_{3}S'
ChemSpider 2D Image | 3-Chloro-N-[4-(4-morpholinylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide | C20H17ClN2O3S

3-Chloro-N-[4-(4-morpholinylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide

  • Molecular FormulaC20H17ClN2O3S
  • Average mass400.879 Da
  • Monoisotopic mass400.064850 Da
  • ChemSpider ID2243986

More details:

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

3-Chlor-N-[4-(4-morpholinylcarbonyl)phenyl]-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-[4-(4-morpholinylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-[4-(4-morpholinylcarbonyl)phényl]-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[4-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
3-Chloro-benzo[b]thiophene-2-carboxylic acid [4-(morpholine-4-carbonyl)-phenyl]-amide
3-chloro-N-[4-(morpholin-4-ylcarbonyl)phenyl]-1-benzothiophene-2-carboxamide
3-chloro-N-[4-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
895958-94-8 [RN]
MFCD07358392
UZI/2536716

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

ZINC04805915 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 556.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.4±30.1 °C
    Index of Refraction: 1.706
    Molar Refractivity: 109.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.57
    ACD/KOC (pH 5.5): 1480.43
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.52
    ACD/KOC (pH 7.4): 1480.09
    Polar Surface Area: 87 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 280.0±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  15.28
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8172 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4472
   Biowin2 (Non-Linear Model)     :   0.0603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9896  (months      )
   Biowin4 (Primary Survey Model) :   3.5051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0749
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2027
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 16.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  2.86E+003 
   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 =  75.5679 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.698 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    :  823.5
      Log Koc:  2.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.371 (BCF = 23.48)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.138E+012  hours   (4.742E+010 days)
    Half-Life from Model Lake : 1.242E+013  hours   (5.173E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.00022         3.4          1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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