ChemSpider 2D Image | N-[4-(Difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide | C16H15F2NO2S

N-[4-(Difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

  • Molecular FormulaC16H15F2NO2S
  • Average mass323.358 Da
  • Monoisotopic mass323.079163 Da
  • ChemSpider ID1843291

More details:

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

Benzo[b]thiophene-2-carboxamide, N-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro- [ACD/Index Name]
N-[4-(Difluormethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-carboxamid [German] [ACD/IUPAC Name]
N-[4-(Difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide [ACD/IUPAC Name]
N-[4-(Difluorométhoxy)phényl]-4,5,6,7-tétrahydro-1-benzothiophène-2-carboxamide [French] [ACD/IUPAC Name]

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

ZINC03352251 [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: 401.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.4±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.27
ACD/KOC (pH 5.5): 2929.40
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 489.25
ACD/KOC (pH 7.4): 2929.32
Polar Surface Area: 67 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 239.9±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-009  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  3.124
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -8.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1741
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6549
 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):  5.84E-005 Pa (4.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  0.925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.1805 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6589
      Log Koc:  3.819 

 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 = 2.417 (BCF = 261.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+007  hours   (6.018E+005 days)
    Half-Life from Model Lake : 1.576E+008  hours   (6.565E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.0018          1.1          1000       
   Water     11.1            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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