ChemSpider 2D Image | 2-({2-[(2-Chlorobenzyl)oxy]-3-methoxybenzyl}amino)ethanol | C17H20ClNO3

2-({2-[(2-Chlorobenzyl)oxy]-3-methoxybenzyl}amino)ethanol

  • Molecular FormulaC17H20ClNO3
  • Average mass321.799 Da
  • Monoisotopic mass321.113159 Da
  • ChemSpider ID1655907

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

2-({2-[(2-Chlorbenzyl)oxy]-3-methoxybenzyl}amino)ethanol [German] [ACD/IUPAC Name]
2-({2-[(2-Chlorobenzyl)oxy]-3-methoxybenzyl}amino)ethanol [ACD/IUPAC Name]
2-({2-[(2-Chlorobenzyl)oxy]-3-méthoxybenzyl}amino)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]- [ACD/Index Name]
2-[({2-[(2-CHLOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINO]ETHAN-1-OL
2-[({2-[(2-CHLOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINO]ETHANOL
2-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
2-[2-(2-Chloro-benzyloxy)-3-methoxy-benzylamino]-ethanol
774191-82-1 [RN]
AC1M3MXT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/41681490 [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: 473.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 240.4±27.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.17
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 10.83
    ACD/KOC (pH 7.4): 102.72
    Polar Surface Area: 51 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 265.7±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-008 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):  607.6
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.359E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -12.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9883
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3912
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3896
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  160 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9503 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1948
      Log Koc:  3.289 

 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 = 0.620 (BCF = 4.171)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.723E+010  hours   (3.218E+009 days)
    Half-Life from Model Lake : 8.425E+011  hours   (3.51E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       7.7e-006        1.82         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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