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Search term: MF = 'C_{17}H_{17}BrN_{2}O_{5}S'
ChemSpider 2D Image | 2-(4-Bromophenyl)-N-{3-[(2,3-dihydroxypropyl)sulfanyl]-5-nitrophenyl}acetamide | C17H17BrN2O5S

2-(4-Bromophenyl)-N-{3-[(2,3-dihydroxypropyl)sulfanyl]-5-nitrophenyl}acetamide

  • Molecular FormulaC17H17BrN2O5S
  • Average mass441.296 Da
  • Monoisotopic mass440.004150 Da
  • ChemSpider ID3396498

More details:

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

2-(4-Bromophenyl)-N-{3-[(2,3-dihydroxypropyl)sulfanyl]-5-nitrophenyl}acetamide [ACD/IUPAC Name]
2-(4-Bromophényl)-N-{3-[(2,3-dihydroxypropyl)sulfanyl]-5-nitrophényl}acétamide [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-N-{3-[(2,3-dihydroxypropyl)sulfanyl]-5-nitrophenyl}acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-bromo-N-[3-[(2,3-dihydroxypropyl)thio]-5-nitrophenyl]- [ACD/Index Name]
2-(4-bromophenyl)-N-[3-(2,3-dihydroxypropylsulfanyl)-5-nitrophenyl]acetamide
2-(4-Bromo-phenyl)-N-[3-(2,3-dihydroxy-propylsulfanyl)-5-nitro-phenyl]-acetamide
2-(4-bromophenyl)-N-{3-[(2,3-dihydroxypropyl)thio]-5-nitrophenyl}acetamide
438230-92-3 [RN]
AC1N4WDK
AGN-PC-05W988
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 683.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.3±3.0 kJ/mol
    Flash Point: 367.2±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.96
    ACD/KOC (pH 5.5): 1152.83
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.96
    ACD/KOC (pH 7.4): 1152.82
    Polar Surface Area: 141 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 78.0±5.0 dyne/cm
    Molar Volume: 269.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-017  (Modified Grain method)
    Subcooled liquid VP: 7.47E-015 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):  1.226
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.388E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -17.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7044
   Biowin2 (Non-Linear Model)     :   0.1256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1092  (months      )
   Biowin4 (Primary Survey Model) :   3.3450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1226
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5840
 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):  9.96E-013 Pa (7.47E-015 mm Hg)
  Log Koa (Koawin est  ): 20.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E+006 
       Octanol/air (Koa) model:  1.85E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7247 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.922 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    :  87.27
      Log Koc:  1.941 

 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 = 1.129 (BCF = 13.46)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+016  hours   (9.525E+014 days)
    Half-Life from Model Lake : 2.494E+017  hours   (1.039E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       5.93e-005       7.84         1000       
   Water     9.87            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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