ChemSpider 2D Image | 3-Bromo-4-methoxy-N-[(3-oxo-1-piperazinyl)carbonothioyl]benzamide | C13H14BrN3O3S

3-Bromo-4-methoxy-N-[(3-oxo-1-piperazinyl)carbonothioyl]benzamide

  • Molecular FormulaC13H14BrN3O3S
  • Average mass372.238 Da
  • Monoisotopic mass370.993927 Da
  • ChemSpider ID1671362

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

3-Brom-4-methoxy-N-[(3-oxo-1-piperazinyl)carbonothioyl]benzamid [German] [ACD/IUPAC Name]
3-Bromo-4-methoxy-N-[(3-oxo-1-piperazinyl)carbonothioyl]benzamide [ACD/IUPAC Name]
3-Bromo-4-méthoxy-N-[(3-oxo-1-pipérazinyl)carbonothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-4-methoxy-N-[(3-oxo-1-piperazinyl)thioxomethyl]- [ACD/Index Name]
(3-bromo-4-methoxyphenyl)-N-[(3-oxopiperazinyl)thioxomethyl]carboxamide
3-bromo-4-methoxy-N-(3-oxopiperazine-1-carbothioyl)benzamide
3-Bromo-4-methoxy-N-(3-oxo-piperazine-1-carbothioyl)-benzamide
3-bromo-4-methoxy-N-[(3-oxo-1-piperazinyl)carbothioyl]benzamide
3-bromo-4-methoxy-N-[(3-oxopiperazin-1-yl)carbonothioyl]benzamide
817569-05-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42724785 [DBID]
ZINC02881908 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.39
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.79
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.00
    Polar Surface Area: 103 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 237.6±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.88E-010 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):  189.8
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  295.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.974E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -11.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2224
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0198  (months      )
   Biowin4 (Primary Survey Model) :   3.8506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.1613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4154
 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):  5.17E-008 Pa (3.88E-010 mm Hg)
  Log Koa (Koawin est  ): 13.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58 
       Octanol/air (Koa) model:  4.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3569 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.67
      Log Koc:  1.817 

 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 = 0.543 (BCF = 3.491)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.111E+010  hours   (8.798E+008 days)
    Half-Life from Model Lake : 2.303E+011  hours   (9.597E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00173         2.44         1000       
   Water     32.2            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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