ChemSpider 2D Image | 2-({4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}amino)-1-phenylethanol | C22H23ClN2O3

2-({4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}amino)-1-phenylethanol

  • Molecular FormulaC22H23ClN2O3
  • Average mass398.883 Da
  • Monoisotopic mass398.139709 Da
  • ChemSpider ID3907108

More details:

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

2-({4-[(6-Chlor-3-pyridinyl)methoxy]-3-methoxybenzyl}amino)-1-phenylethanol [German] [ACD/IUPAC Name]
2-({4-[(6-Chloro-3-pyridinyl)methoxy]-3-methoxybenzyl}amino)-1-phenylethanol [ACD/IUPAC Name]
2-({4-[(6-Chloro-3-pyridinyl)méthoxy]-3-méthoxybenzyl}amino)-1-phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]amino]methyl]- [ACD/Index Name]
2-({4-[(6-chloropyridin-3-yl)methoxy]-3-methoxybenzyl}amino)-1-phenylethanol
2-[({4-[(6-CHLOROPYRIDIN-3-YL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINO]-1-PHENYLETHAN-1-OL
2-[({4-[(6-CHLOROPYRIDIN-3-YL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINO]-1-PHENYLETHANOL
2-[[4-[(6-chloro-3-pyridyl)methoxy]-3-methoxy-benzyl]amino]-1-phenyl-ethanol;hydrochloride
2-[[4-[(6-chloropyridin-3-yl)methoxy]-3-methoxyphenyl]methylamino]-1-phenylethanol
2-[4-(6-Chloro-pyridin-3-ylmethoxy)-3-methoxy-benzylamino]-1-phenyl-ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/42895192 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 572.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 300.0±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.43
    ACD/KOC (pH 5.5): 9.83
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 72.40
    ACD/KOC (pH 7.4): 497.88
    Polar Surface Area: 64 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 320.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-013  (Modified Grain method)
    Subcooled liquid VP: 6.28E-011 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):  133.4
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.927 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9871  (months      )
   Biowin4 (Primary Survey Model) :   3.4200  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8742
 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):  8.37E-009 Pa (6.28E-011 mm Hg)
  Log Koa (Koawin est  ): 17.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  358 
       Octanol/air (Koa) model:  3.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5530 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.739E+004
      Log Koc:  4.829 

 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 = 0.792 (BCF = 6.196)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+013  hours   (5.354E+011 days)
    Half-Life from Model Lake : 1.402E+014  hours   (5.841E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       9.88e-006       1.73         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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