ChemSpider 2D Image | N-({2-[(4-Chlorobenzyl)oxy]-1-naphthyl}methyl)-1-butanamine | C22H24ClNO

N-({2-[(4-Chlorobenzyl)oxy]-1-naphthyl}methyl)-1-butanamine

  • Molecular FormulaC22H24ClNO
  • Average mass353.885 Da
  • Monoisotopic mass353.154633 Da
  • ChemSpider ID3909339

More details:

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

1-Naphthalenemethanamine, N-butyl-2-[(4-chlorophenyl)methoxy]- [ACD/Index Name]
N-({2-[(4-Chlorbenzyl)oxy]-1-naphthyl}methyl)-1-butanamin [German] [ACD/IUPAC Name]
N-({2-[(4-Chlorobenzyl)oxy]-1-naphthyl}methyl)-1-butanamine [ACD/IUPAC Name]
N-({2-[(4-Chlorobenzyl)oxy]-1-naphtyl}méthyl)-1-butanamine [French] [ACD/IUPAC Name]
BUTYL({2-[(4-CHLOROPHENYL)METHOXY]NAPHTHALEN-1-YL}METHYL)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: 488.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 249.1±24.6 °C
Index of Refraction: 1.605
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 27.48
ACD/KOC (pH 5.5): 54.20
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 650.06
ACD/KOC (pH 7.4): 1282.30
Polar Surface Area: 21 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 311.4±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.1334
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.717E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7908
   Biowin2 (Non-Linear Model)     :   0.7631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0134
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4992
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.5469 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.815E+006
      Log Koc:  6.259 

 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 = 4.396 (BCF = 2.487e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+006  hours   (4.21E+004 days)
    Half-Life from Model Lake : 1.102E+007  hours   (4.593E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.0103          1.23         1000       
   Water     2.28            900          1000       
   Soil      36.1            1.8e+003     1000       
   Sediment  61.6            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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