ChemSpider 2D Image | N~2~-(5-Chloropentyl)-N-(2,6-dimethylphenyl)-N~2~-methylglycinamide | C16H25ClN2O

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

  • Molecular FormulaC16H25ClN2O
  • Average mass296.836 Da
  • Monoisotopic mass296.165527 Da
  • ChemSpider ID30374

More details:

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

Acetamide, 2-[(5-chloropentyl)methylamino]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
N2-(5-Chloropentyl)-N-(2,6-dimethylphenyl)-N2-methylglycinamide [ACD/IUPAC Name]
N2-(5-Chloropentyl)-N-(2,6-diméthylphényl)-N2-méthylglycinamide [French] [ACD/IUPAC Name]
N2-(5-Chlorpentyl)-N-(2,6-dimethylphenyl)-N2-methylglycinamid [German] [ACD/IUPAC Name]
2-((5-Chloropentyl)methylamino)-N-(2,6-dimethylphenyl)acetamide
2-[(5-CHLOROPENTYL)(METHYL)AMINO]-N-(2,6-DIMETHYLPHENYL)ACETAMIDE
2-[5-chloropentyl(methyl)amino]-N-(2,6-dimethylphenyl)acetamide
29622-29-5 [RN]
N-(5-Chloropentyl)-N-methylaminoaceto-2,6-xylidide

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

Rad 150 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 424.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.5±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 3.70
ACD/KOC (pH 5.5): 33.93
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 79.71
ACD/KOC (pH 7.4): 731.44
Polar Surface Area: 32 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 272.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  43.18
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6091
   Biowin2 (Non-Linear Model)     :   0.1921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9113  (months      )
   Biowin4 (Primary Survey Model) :   3.0992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2764
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7748
 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):  0.000109 Pa (8.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  0.0573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.499 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.821 

 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): 0.594 (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 = 1.529 (BCF = 33.81)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+007  hours   (5.163E+005 days)
    Half-Life from Model Lake : 1.352E+008  hours   (5.633E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000968        2.4          1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.22            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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