ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-(2,3,4-trimethoxybenzyl)ethanamine | C18H22ClNO3

2-(4-Chlorophenyl)-N-(2,3,4-trimethoxybenzyl)ethanamine

  • Molecular FormulaC18H22ClNO3
  • Average mass335.825 Da
  • Monoisotopic mass335.128815 Da
  • ChemSpider ID1618488

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

[2-(4-Chloro-phenyl)-ethyl]-(2,3,4-trimethoxy-benzyl)-amine
2-(4-Chlorophenyl)-N-(2,3,4-trimethoxybenzyl)ethanamine [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-(2,3,4-triméthoxybenzyl)éthanamine [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-(2,3,4-trimethoxybenzyl)ethanamin [German] [ACD/IUPAC Name]
353779-53-0 [RN]
4-Chloro-N-[(2,3,4-trimethoxyphenyl)methyl]benzeneethanamine
Benzeneethanamine, 4-chloro-N-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
[2-(4-chlorophenyl)ethyl][(2,3,4-trimethoxyphenyl)methyl]amine
2-(4-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
AC1M27JC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822773 [DBID]
BAS 01125332 [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: 437.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.4±27.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 0.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.13
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 26.48
    ACD/KOC (pH 7.4): 182.41
    Polar Surface Area: 40 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 292.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  56.71
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0095
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0257  (months      )
   Biowin4 (Primary Survey Model) :   3.4040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3267
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2307
 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):  0.000431 Pa (3.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00697 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 286.0078 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.926 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+005
      Log Koc:  5.038 

 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 = 2.124 (BCF = 132.9)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.855E+007  hours   (2.023E+006 days)
    Half-Life from Model Lake : 5.296E+008  hours   (2.207E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000137        0.898        1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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