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Search term: MF = 'C_{15}H_{17}ClN_{2}O_{2}S'
ChemSpider 2D Image | MFCD00414154 | C15H17ClN2O2S

MFCD00414154

  • Molecular FormulaC15H17ClN2O2S
  • Average mass324.826 Da
  • Monoisotopic mass324.069916 Da
  • ChemSpider ID590663

More details:

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

3-Chlor-N-[2-(4-morpholinyl)ethyl]-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
3-CHLORO-N-(2-(4-MORPHOLINYL)ETHYL)-1-BENZOTHIOPHENE-2-CARBOXAMIDE
3-Chloro-N-[2-(4-morpholinyl)ethyl]-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
3-Chloro-N-[2-(4-morpholinyl)éthyl]-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]
3-chloro-N-[2-(morpholin-4-yl)ethyl]-1-benzothiophene-2-carboxamide
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
MFCD00414154
(3-chlorobenzo[b]thiophen-2-yl)-N-(2-morpholin-4-ylethyl)carboxamide
29174-70-7 [RN]
3-Chloro-benzo[b]thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40115336 [DBID]
BAS 00664067 [DBID]
BIM-0015310.P001 [DBID]
CBMicro_015230 [DBID]
EU-0013741 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.9±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 4.96
    ACD/KOC (pH 5.5): 52.80
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 56.08
    ACD/KOC (pH 7.4): 596.79
    Polar Surface Area: 70 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 246.4±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-010  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  126.6
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4765.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -13.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0680
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9571  (months      )
   Biowin4 (Primary Survey Model) :   3.1214  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0058
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2760
 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):  4.59E-006 Pa (3.44E-008 mm Hg)
  Log Koa (Koawin est  ): 15.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1409 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1302
      Log Koc:  3.115 

 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 = 0.959 (BCF = 9.108)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+012  hours   (5.101E+010 days)
    Half-Life from Model Lake : 1.335E+013  hours   (5.564E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       2.11e-007       1.51         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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