ChemSpider 2D Image | N-(2,6-Dichlorobenzyl)-1-hexanamine | C13H19Cl2N

N-(2,6-Dichlorobenzyl)-1-hexanamine

  • Molecular FormulaC13H19Cl2N
  • Average mass260.203 Da
  • Monoisotopic mass259.089447 Da
  • ChemSpider ID3904096

More details:

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

Benzenemethanamine, 2,6-dichloro-N-hexyl- [ACD/Index Name]
N-(2,6-Dichlorbenzyl)-1-hexanamin [German] [ACD/IUPAC Name]
N-(2,6-Dichlorobenzyl)-1-hexanamine [ACD/IUPAC Name]
N-(2,6-Dichlorobenzyl)-1-hexanamine [French] [ACD/IUPAC Name]
(2,6-Dichloro-benzyl)-hexyl-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: 326.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.3±23.7 °C
Index of Refraction: 1.521
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 15.94
ACD/KOC (pH 5.5): 40.44
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 603.48
ACD/KOC (pH 7.4): 1530.84
Polar Surface Area: 12 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 237.5±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
    Subcooled liquid VP: 0.000495 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):  6.548
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.647E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -3.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5211
   Biowin2 (Non-Linear Model)     :   0.1463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2001
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3521
 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):  0.066 Pa (0.000495 mm Hg)
  Log Koa (Koawin est  ): 9.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  0.000377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.0293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1010 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.145E+004
      Log Koc:  4.498 

 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 = 3.365 (BCF = 2319)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      312.3  hours   (13.01 days)
    Half-Life from Model Lake :       3542  hours   (147.6 days)

 Removal In Wastewater Treatment:
    Total removal:              84.80  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.06  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0817          2.88         1000       
   Water     9.14            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  37.8            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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