ChemSpider 2D Image | N-(2-Chlorobenzyl)-2-(3,4-dimethoxyphenyl)ethanamine | C17H20ClNO2

N-(2-Chlorobenzyl)-2-(3,4-dimethoxyphenyl)ethanamine

  • Molecular FormulaC17H20ClNO2
  • Average mass305.799 Da
  • Monoisotopic mass305.118256 Da
  • ChemSpider ID1621323

More details:

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

Benzeneethanamine, N-[(2-chlorophenyl)methyl]-3,4-dimethoxy- [ACD/Index Name]
N-(2-Chlorbenzyl)-2-(3,4-dimethoxyphenyl)ethanamin [German] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-2-(3,4-dimethoxyphenyl)ethanamine [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-2-(3,4-diméthoxyphényl)éthanamine [French] [ACD/IUPAC Name]
(2-chlorobenzyl)[2-(3,4-dimethoxyphenyl)ethyl]amine
(2-Chloro-benzyl)-[2-(3,4-dimethoxy-phenyl)-ethyl]-amine
100643-69-4 [RN]
AC1M2EMF
AGN-PC-0KCZ2Y
AKOS002618597
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0038057.P001 [DBID]
CBMicro_037990 [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: 419.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.6±27.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 6.90
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 54.20
    ACD/KOC (pH 7.4): 301.74
    Polar Surface Area: 30 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 268.2±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  65.63
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -7.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8919
   Biowin2 (Non-Linear Model)     :   0.9445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1501  (months      )
   Biowin4 (Primary Survey Model) :   3.3702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2287
   Biowin6 (MITI Non-Linear Model):   0.0431
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0368
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0704 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.42E+004
      Log Koc:  4.534 

 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 = 2.227 (BCF = 168.6)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.745E+006  hours   (1.144E+005 days)
    Half-Life from Model Lake : 2.994E+007  hours   (1.248E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00184         1.93         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.63            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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