ChemSpider 2D Image | N-(2-Bromo-4-methylphenyl)-N~2~-[(5-chloro-2-thienyl)methyl]-N~2~-methylglycinamide | C15H16BrClN2OS

N-(2-Bromo-4-methylphenyl)-N2-[(5-chloro-2-thienyl)methyl]-N2-methylglycinamide

  • Molecular FormulaC15H16BrClN2OS
  • Average mass387.722 Da
  • Monoisotopic mass385.985504 Da
  • ChemSpider ID7582339

More details:

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

Acetamide, N-(2-bromo-4-methylphenyl)-2-[[(5-chloro-2-thienyl)methyl]methylamino]- [ACD/Index Name]
N-(2-Brom-4-methylphenyl)-N2-[(5-chlor-2-thienyl)methyl]-N2-methylglycinamid [German] [ACD/IUPAC Name]
N-(2-Bromo-4-methylphenyl)-N2-[(5-chloro-2-thienyl)methyl]-N2-methylglycinamide [ACD/IUPAC Name]
N-(2-Bromo-4-méthylphényl)-N2-[(5-chloro-2-thiényl)méthyl]-N2-méthylglycinamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 487.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 248.4±28.7 °C
Index of Refraction: 1.649
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 331.03
ACD/KOC (pH 5.5): 2044.35
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 436.96
ACD/KOC (pH 7.4): 2698.55
Polar Surface Area: 61 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 257.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-010  (Modified Grain method)
    Subcooled liquid VP: 4.55E-008 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):  2.278
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3298
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6159  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1499
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1188
 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):  6.07E-006 Pa (4.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  38.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1318 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8821
      Log Koc:  3.946 

 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 = 2.189 (BCF = 154.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.321E+009  hours   (5.502E+007 days)
    Half-Life from Model Lake : 1.441E+010  hours   (6.003E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       4.18e-005       2.7          1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.95            3.89e+004    0          
     Persistence Time: 7.88e+003 hr

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