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Search term: MF = 'C_{16}H_{18}ClNO_{2}S'
ChemSpider 2D Image | TCMDC-125624 | C16H18ClNO2S

TCMDC-125624

  • Molecular FormulaC16H18ClNO2S
  • Average mass323.838 Da
  • Monoisotopic mass323.074677 Da
  • ChemSpider ID4240289

More details:

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

(3-Chlor-6-methyl-1-benzothiophen-2-yl)(2,6-dimethyl-4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(3-Chloro-6-methyl-1-benzothiophen-2-yl)(2,6-dimethyl-4-morpholinyl)methanone [ACD/IUPAC Name]
(3-Chloro-6-méthyl-1-benzothiophén-2-yl)(2,6-diméthyl-4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
(3-chloro-6-methyl-1-benzothiophen-2-yl)(2,6-dimethylmorpholin-4-yl)methanone
Methanone, (3-chloro-6-methylbenzo[b]thien-2-yl)(2,6-dimethyl-4-morpholinyl)- [ACD/Index Name]
TCMDC-125624
(3-CHLORO-6-METHYL-1-BENZOTHIOPHEN-2-YL)-(2,6-DIMETHYLMORPHOLIN-4-YL)METHANONE
2,6-dimethylmorpholin-4-yl 3-chloro-6-methylbenzo[b]thiophen-2-yl ketone
312938-79-7 [RN]
4-(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)-2,6-dimethylmorpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_001688 [DBID]
EU-0038832 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.176478338 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.9±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 673.04
ACD/KOC (pH 5.5): 3680.54
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.04
ACD/KOC (pH 7.4): 3680.54
Polar Surface Area: 58 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 257.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 6.24E-007 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):  11.89
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.480E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -9.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3284
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1392  (months      )
   Biowin4 (Primary Survey Model) :   3.3423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0143
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3696
 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):  8.32E-005 Pa (6.24E-007 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0790 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1594
      Log Koc:  3.203 

 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 = 1.891 (BCF = 77.79)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+008  hours   (7.853E+006 days)
    Half-Life from Model Lake : 2.056E+009  hours   (8.567E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       7.59e-005       3.72         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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