ChemSpider 2D Image | N-(2,4-Dichlorobenzyl)-2-methyl-1-propanamine | C11H15Cl2N

N-(2,4-Dichlorobenzyl)-2-methyl-1-propanamine

  • Molecular FormulaC11H15Cl2N
  • Average mass232.150 Da
  • Monoisotopic mass231.058151 Da
  • ChemSpider ID834143

More details:

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

Benzenemethanamine, 2,4-dichloro-N-(2-methylpropyl)- [ACD/Index Name]
N-(2,4-Dichlorbenzyl)-2-methyl-1-propanamin [German] [ACD/IUPAC Name]
N-(2,4-Dichlorobenzyl)-2-methyl-1-propanamine [ACD/IUPAC Name]
N-(2,4-Dichlorobenzyl)-2-méthyl-1-propanamine [French] [ACD/IUPAC Name]
[(2,4-dichlorophenyl)methyl](2-methylpropyl)amine
869947-67-1 [RN]
atoms 14 bonds 14
MFCD04547597
N-(2,4-dichlorobenzyl)-N-isobutylamine
N-[(2,4-dichlorophenyl)methyl]-2-methylpropan-1-amine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 287.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 127.8±23.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 6.43
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 48.69
    ACD/KOC (pH 7.4): 273.78
    Polar Surface Area: 12 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 204.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00127  (Modified Grain method)
    Subcooled liquid VP: 0.00355 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):  74.54
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.204E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -4.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4260
   Biowin2 (Non-Linear Model)     :   0.0388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0356
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3838
 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):  0.473 Pa (0.00355 mm Hg)
  Log Koa (Koawin est  ): 8.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  5.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000229 
       Mackay model           :  0.000507 
       Octanol/air (Koa) model:  0.00458 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2665 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7591
      Log Koc:  3.880 

 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 = 2.552 (BCF = 356.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      517.2  hours   (21.55 days)
    Half-Life from Model Lake :       5770  hours   (240.4 days)

 Removal In Wastewater Treatment:
    Total removal:              41.03  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.57  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.122           2.98         1000       
   Water     16.3            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  6.44            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement