ChemSpider 2D Image | 2-(2-Chlorophenoxy)-1-(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)ethanone | C18H18ClNO2S

2-(2-Chlorophenoxy)-1-(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)ethanone

  • Molecular FormulaC18H18ClNO2S
  • Average mass347.859 Da
  • Monoisotopic mass347.074677 Da
  • ChemSpider ID10950445

More details:

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

2-(2-Chlorophenoxy)-1-(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)ethanone [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-1-(2-méthyl-3,4-dihydro-1,5-benzothiazépin-5(2H)-yl)éthanone [French] [ACD/IUPAC Name]
2-(2-Chlorphenoxy)-1-(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(2-chlorophenoxy)-1-(3,4-dihydro-2-methyl-1,5-benzothiazepin-5(2H)-yl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±27.3 °C
Index of Refraction: 1.606
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 998.41
ACD/KOC (pH 5.5): 4880.93
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 998.42
ACD/KOC (pH 7.4): 4881.01
Polar Surface Area: 55 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 276.1±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  1.621
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7416
   Biowin2 (Non-Linear Model)     :   0.7297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1115  (months      )
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1728
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9736
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 12.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0802 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.568E+004
      Log Koc:  4.195 

 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 = 2.541 (BCF = 347.9)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+007  hours   (7E+005 days)
    Half-Life from Model Lake : 1.833E+008  hours   (7.636E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.00164         5.96         1000       
   Water     8.25            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.11            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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