ChemSpider 2D Image | N-{5-Chloro-2-[(4-chlorobenzyl)oxy]benzyl}-1-hexanamine | C20H25Cl2NO

N-{5-Chloro-2-[(4-chlorobenzyl)oxy]benzyl}-1-hexanamine

  • Molecular FormulaC20H25Cl2NO
  • Average mass366.325 Da
  • Monoisotopic mass365.131317 Da
  • ChemSpider ID3904147

More details:






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

Benzenemethanamine, 5-chloro-2-[(4-chlorophenyl)methoxy]-N-hexyl- [ACD/Index Name]
N-{5-Chlor-2-[(4-chlorbenzyl)oxy]benzyl}-1-hexanamin [German] [ACD/IUPAC Name]
N-{5-Chloro-2-[(4-chlorobenzyl)oxy]benzyl}-1-hexanamine [ACD/IUPAC Name]
N-{5-Chloro-2-[(4-chlorobenzyl)oxy]benzyl}-1-hexanamine [French] [ACD/IUPAC Name]
({5-CHLORO-2-[(4-CHLOROPHENYL)METHOXY]PHENYL}METHYL)(HEXYL)AMINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 457.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±27.3 °C
Index of Refraction: 1.556
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 74.76
ACD/KOC (pH 5.5): 104.40
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 821.71
ACD/KOC (pH 7.4): 1147.56
Polar Surface Area: 21 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 322.2±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  0.04619
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.404E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6025
   Biowin2 (Non-Linear Model)     :   0.2646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.3780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0568
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5632
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  4.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9432 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.82E+005
      Log Koc:  5.945 

 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 = 4.716 (BCF = 5.203e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.728E+004  hours   (3220 days)
    Half-Life from Model Lake : 8.433E+005  hours   (3.514E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.017           2.49         1000       
   Water     1.46            1.44e+003    1000       
   Soil      34.5            2.88e+003    1000       
   Sediment  64              1.3e+004     0          
     Persistence Time: 4.99e+003 hr




                    

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