Found 1534 results

Search term: MF = 'C_{15}H_{13}ClN_{2}OS'
ChemSpider 2D Image | N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-2-thiophenecarboxamide | C15H13ClN2OS

N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-2-thiophenecarboxamide

  • Molecular FormulaC15H13ClN2OS
  • Average mass304.794 Da
  • Monoisotopic mass304.043701 Da
  • ChemSpider ID1503832

More details:

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

2-Thiophenecarboxamide, N-[2-(5-chloro-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(5-Chlor-1H-indol-3-yl)ethyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(5-Chloro-1H-indol-3-yl)éthyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
775290-73-8 [RN]
AC1M0FEH
AGN-PC-0KASMI
AKOS000656748
MCULE-9120984469
MFCD06613306
More...

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

BAS 11729287 [DBID]
ZINC02362761 [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: 599.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.2±28.7 °C
    Index of Refraction: 1.691
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 445.09
    ACD/KOC (pH 5.5): 2737.56
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 445.09
    ACD/KOC (pH 7.4): 2737.56
    Polar Surface Area: 73 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 220.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-010  (Modified Grain method)
    Subcooled liquid VP: 1.63E-008 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):  5.074
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -11.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6848
   Biowin2 (Non-Linear Model)     :   0.4834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1900  (months      )
   Biowin4 (Primary Survey Model) :   3.3796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0106
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8979
 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):  2.17E-006 Pa (1.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4806 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.997E+004
      Log Koc:  4.477 

 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 = 2.326 (BCF = 211.7)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.963E+010  hours   (1.234E+009 days)
    Half-Life from Model Lake : 3.232E+011  hours   (1.347E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.27e-005       1.81         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement