ChemSpider 2D Image | 2-Bromo-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-methoxybenzyl)benzamide | C19H20BrNO4S

2-Bromo-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-methoxybenzyl)benzamide

  • Molecular FormulaC19H20BrNO4S
  • Average mass438.335 Da
  • Monoisotopic mass437.029633 Da
  • ChemSpider ID2589606

More details:

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

2-Brom-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-methoxybenzyl)benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-(1,1-dioxidotetrahydro-3-thiophenyl)-N-(4-methoxybenzyl)benzamide [ACD/IUPAC Name]
2-Bromo-N-(1,1-dioxydotétrahydro-3-thiophényl)-N-(4-méthoxybenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-[(4-methoxyphenyl)methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
2-bromo-N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-methoxybenzyl)benzamide
2-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)benzamide
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]benzamide
620555-62-6 [RN]
AC1MOFRO
AGN-PC-054DCZ
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 660.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.1±3.0 kJ/mol
    Flash Point: 353.0±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 104.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.99
    ACD/KOC (pH 5.5): 443.38
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.99
    ACD/KOC (pH 7.4): 443.38
    Polar Surface Area: 72 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 61.9±5.0 dyne/cm
    Molar Volume: 287.8±5.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.41E-009 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):  20.52
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.127E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7706
   Biowin2 (Non-Linear Model)     :   0.5115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   3.3444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0212
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7247
 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):  4.55E-007 Pa (3.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6 
       Octanol/air (Koa) model:  834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0523 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.34E+004
      Log Koc:  4.127 

 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 = 1.044 (BCF = 11.07)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.148E+011  hours   (3.812E+010 days)
    Half-Life from Model Lake : 9.979E+012  hours   (4.158E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       3.35e-006       3.83         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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