ChemSpider 2D Image | 3-Chloro-N-(4-ethoxybenzyl)-4-methoxyaniline | C16H18ClNO2

3-Chloro-N-(4-ethoxybenzyl)-4-methoxyaniline

  • Molecular FormulaC16H18ClNO2
  • Average mass291.773 Da
  • Monoisotopic mass291.102600 Da
  • ChemSpider ID834335

More details:

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

3-Chlor-N-(4-ethoxybenzyl)-4-methoxyanilin [German] [ACD/IUPAC Name]
3-Chloro-N-(4-ethoxybenzyl)-4-methoxyaniline [ACD/IUPAC Name]
3-Chloro-N-(4-éthoxybenzyl)-4-méthoxyaniline [French] [ACD/IUPAC Name]
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-methoxyaniline
851619-65-3 [RN]
Benzenemethanamine, N-(3-chloro-4-methoxyphenyl)-4-ethoxy- [ACD/Index Name]
N-(3-chloro-4-methoxyphenyl)-N-(4-ethoxybenzyl)amine
(3-chloro-4-methoxyphenyl)(4-ethoxybenzyl)amine
MFCD04595297 [MDL number]

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

ZINC00571462 [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: 431.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.7±27.3 °C
Index of Refraction: 1.592
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3507.82
ACD/KOC (pH 5.5): 11945.93
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3561.88
ACD/KOC (pH 7.4): 12130.03
Polar Surface Area: 30 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 246.1±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  2.756
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.507E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4563
   Biowin2 (Non-Linear Model)     :   0.3634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0966  (months      )
   Biowin4 (Primary Survey Model) :   3.3073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1351
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  0.00309 Pa (2.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00097 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0338 
       Mackay model           :  0.072 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8452 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4040
      Log Koc:  3.606 

 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 = 2.633 (BCF = 429.5)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.622E+005  hours   (3.592E+004 days)
    Half-Life from Model Lake : 9.405E+006  hours   (3.919E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00515         3.78         1000       
   Water     8.24            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.47            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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