ChemSpider 2D Image | (4-Fluorophenyl)(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)methanone | C17H16FNOS

(4-Fluorophenyl)(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)methanone

  • Molecular FormulaC17H16FNOS
  • Average mass301.378 Da
  • Monoisotopic mass301.093658 Da
  • ChemSpider ID11742728

More details:

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

(4-Fluorophenyl)(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)methanone [ACD/IUPAC Name]
(4-Fluorophényl)(2-méthyl-3,4-dihydro-1,5-benzothiazépin-5(2H)-yl)méthanone [French] [ACD/IUPAC Name]
(4-Fluorphenyl)(2-methyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)methanon [German] [ACD/IUPAC Name]
Methanone, (3,4-dihydro-2-methyl-1,5-benzothiazepin-5(2H)-yl)(4-fluorophenyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.8±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 420.32
ACD/KOC (pH 5.5): 2627.64
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 420.32
ACD/KOC (pH 7.4): 2627.64
Polar Surface Area: 46 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 245.8±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 3.25E-006 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):  3.621
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0042
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0720  (months      )
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0776
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7754
 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):  0.000433 Pa (3.25E-006 mm Hg)
  Log Koa (Koawin est  ): 11.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00692 
       Octanol/air (Koa) model:  0.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7550 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8280
      Log Koc:  3.918 

 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 = 2.476 (BCF = 299.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+006  hours   (6.397E+004 days)
    Half-Life from Model Lake : 1.675E+007  hours   (6.979E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00392         7.39         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.38            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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