ChemSpider 2D Image | N-(2,4-Dimethoxy-3-methylbenzyl)-1,2-diphenylethanaminium | C24H28NO2

N-(2,4-Dimethoxy-3-methylbenzyl)-1,2-diphenylethanaminium

  • Molecular FormulaC24H28NO2
  • Average mass362.484 Da
  • Monoisotopic mass362.211456 Da
  • ChemSpider ID3941143
  • Charge - Charge


More details:






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

Benzeneethanaminium, N-[(2,4-dimethoxy-3-methylphenyl)methyl]-α-phenyl- [ACD/Index Name]
N-(2,4-Dimethoxy-3-methylbenzyl)-1,2-diphenylethanaminium [ACD/IUPAC Name]
N-(2,4-Dimethoxy-3-methylbenzyl)-1,2-diphenylethanaminium [German] [ACD/IUPAC Name]
N-(2,4-Diméthoxy-3-méthylbenzyl)-1,2-diphényléthanaminium [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 474.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 208.7±16.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 29.18
ACD/KOC (pH 5.5): 81.53
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 1489.41
ACD/KOC (pH 7.4): 4161.68
Polar Surface Area: 35 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-009  (Modified Grain method)
    Subcooled liquid VP: 2.3E-007 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):  0.347
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.183E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -8.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3586
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2028  (months      )
   Biowin4 (Primary Survey Model) :   3.3964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0802
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0337
 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):  3.07E-005 Pa (2.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.8219 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.945 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+006
      Log Koc:  6.120 

 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 = 3.980 (BCF = 9543)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.479E+007  hours   (1.033E+006 days)
    Half-Life from Model Lake : 2.705E+008  hours   (1.127E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.000617        0.865        1000       
   Water     2.25            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.24e+003 hr




                    

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