ChemSpider 2D Image | 2-[(2-Aminophenyl)sulfanyl]-N-(4-bromo-2,3-dimethylphenyl)acetamide | C16H17BrN2OS

2-[(2-Aminophenyl)sulfanyl]-N-(4-bromo-2,3-dimethylphenyl)acetamide

  • Molecular FormulaC16H17BrN2OS
  • Average mass365.288 Da
  • Monoisotopic mass364.024475 Da
  • ChemSpider ID1654543

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

2-[(2-Aminophenyl)sulfanyl]-N-(4-brom-2,3-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(2-Aminophenyl)sulfanyl]-N-(4-bromo-2,3-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[(2-Aminophényl)sulfanyl]-N-(4-bromo-2,3-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(2-aminophenyl)thio]-N-(4-bromo-2,3-dimethylphenyl)- [ACD/Index Name]
2-(2-aminophenyl)sulfanyl-N-(4-bromo-2,3-dimethylphenyl)acetamide
2-[(2-aminophenyl)thio]-N-(4-bromo-2,3-dimethylphenyl)acetamide
708281-34-9 [RN]
AC1M3JPW
AGN-PC-0KDHG6
AKOS000417923
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02860776 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 515.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 93.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 654.08
    ACD/KOC (pH 5.5): 3602.78
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 656.12
    ACD/KOC (pH 7.4): 3614.05
    Polar Surface Area: 80 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 249.7±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-011  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  6.69
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.857E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5490
   Biowin2 (Non-Linear Model)     :   0.1281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9171  (months      )
   Biowin4 (Primary Survey Model) :   3.1272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2997
 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):  1.15E-006 Pa (8.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  6.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2367 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.213E+004
      Log Koc:  4.345 

 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 = 1.891 (BCF = 77.84)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.951E+011  hours   (2.063E+010 days)
    Half-Life from Model Lake : 5.401E+012  hours   (2.251E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.67e-006       3.08         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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