ChemSpider 2D Image | N~2~-(5-Bromopentyl)-N-(2,6-dimethylphenyl)-N~2~-methylglycinamide | C16H25BrN2O

N2-(5-Bromopentyl)-N-(2,6-dimethylphenyl)-N2-methylglycinamide

  • Molecular FormulaC16H25BrN2O
  • Average mass341.286 Da
  • Monoisotopic mass340.115021 Da
  • ChemSpider ID36199

More details:

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

Acetamide, 2-[(5-bromopentyl)methylamino]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
N2-(5-Bromopentyl)-N-(2,6-dimethylphenyl)-N2-methylglycinamide [ACD/IUPAC Name]
N2-(5-Bromopentyl)-N-(2,6-diméthylphényl)-N2-méthylglycinamide [French] [ACD/IUPAC Name]
N2-(5-Brompentyl)-N-(2,6-dimethylphenyl)-N2-methylglycinamid [German] [ACD/IUPAC Name]
2-[(5-BROMOPENTYL)(METHYL)AMINO]-N-(2,6-DIMETHYLPHENYL)ACETAMIDE
23562-24-5 [RN]
N-5'-Bromopentyl-N-methylaminoaceto-2,6-xylidide

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

Rad 154 [DBID]
Rad-154 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.4±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 46.36
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 119.04
ACD/KOC (pH 7.4): 977.10
Polar Surface Area: 32 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 274.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-008  (Modified Grain method)
    Subcooled liquid VP: 5.62E-007 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):  19.76
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0152  (months      )
   Biowin4 (Primary Survey Model) :   3.1711  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2398
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4010
 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):  7.49E-005 Pa (5.62E-007 mm Hg)
  Log Koa (Koawin est  ): 11.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  0.216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0703 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5441
      Log Koc:  3.736 

 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 = 1.598 (BCF = 39.63)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.066E+007  hours   (1.694E+006 days)
    Half-Life from Model Lake : 4.436E+008  hours   (1.848E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000404        2.4          1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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