ChemSpider 2D Image | N-{4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-butanamine | C18H23ClN2O2

N-{4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-butanamine

  • Molecular FormulaC18H23ClN2O2
  • Average mass334.840 Da
  • Monoisotopic mass334.144806 Da
  • ChemSpider ID3906832

More details:

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

Benzenemethanamine, 4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxy-N-(1-methylpropyl)- [ACD/Index Name]
N-{4-[(6-Chlor-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-butanamin [German] [ACD/IUPAC Name]
N-{4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}-2-butanamine [ACD/IUPAC Name]
N-{4-[(6-Chloro-3-pyridinyl)méthoxy]-3-méthoxybenzyl}-2-butanamine [French] [ACD/IUPAC Name]
({4-[(6-chloro(3-pyridyl))methoxy]-3-methoxyphenyl}methyl)(methylpropyl)amine
({4-[(6-CHLOROPYRIDIN-3-YL)METHOXY]-3-METHOXYPHENYL}METHYL)(SEC-BUTYL)AMINE
(BUTAN-2-YL)({4-[(6-CHLOROPYRIDIN-3-YL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINE
880808-35-5 [RN]
KYAZAVCFDKWATR-UHFFFAOYSA-N
N-(sec-butyl)-N-{4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42887760 [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: 454.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.8±27.3 °C
    Index of Refraction: 1.551
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.64
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 2.38
    ACD/KOC (pH 7.4): 17.27
    Polar Surface Area: 43 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 294.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  49.42
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -8.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6688
   Biowin2 (Non-Linear Model)     :   0.5515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9466  (months      )
   Biowin4 (Primary Survey Model) :   3.3781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0503
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6424
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  0.608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.4264 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.001E+005
      Log Koc:  5.000 

 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 = 2.183 (BCF = 152.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.973E+007  hours   (8.221E+005 days)
    Half-Life from Model Lake : 2.152E+008  hours   (8.968E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000327        1.73         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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