ChemSpider 2D Image | N-[(4-Chlorophenyl)(phenyl)methyl]-N'-(2,6-dimethylphenyl)-1,2-ethanediamine | C23H25ClN2

N-[(4-Chlorophenyl)(phenyl)methyl]-N'-(2,6-dimethylphenyl)-1,2-ethanediamine

  • Molecular FormulaC23H25ClN2
  • Average mass364.911 Da
  • Monoisotopic mass364.170624 Da
  • ChemSpider ID29823

More details:






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

1,2-Ethanediamine, N1-[(4-chlorophenyl)phenylmethyl]-N2-(2,6-dimethylphenyl)- [ACD/Index Name]
N-[(4-Chlorophenyl)(phenyl)methyl]-N'-(2,6-dimethylphenyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-[(4-Chlorophényl)(phényl)méthyl]-N'-(2,6-diméthylphényl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-[(4-Chlorphenyl)(phenyl)methyl]-N'-(2,6-dimethylphenyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
n-[(4-chlorophenyl)(phenyl)methyl]-n'-(2,6-dimethylphenyl)ethane-1,2-diamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 112.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.44
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 187.70
ACD/KOC (pH 5.5): 430.71
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 7134.10
ACD/KOC (pH 7.4): 16370.69
Polar Surface Area: 24 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 319.8±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.2648
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.929E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -9.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5489
   Biowin2 (Non-Linear Model)     :   0.1158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9479  (months      )
   Biowin4 (Primary Survey Model) :   2.9586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2211
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2522
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 15.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  1.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.0618 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.581E+006
      Log Koc:  6.199 

 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 = 4.067 (BCF = 1.166e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.518E+008  hours   (6.323E+006 days)
    Half-Life from Model Lake : 1.656E+009  hours   (6.898E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.000134        1.48         1000       
   Water     2.01            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 5.49e+003 hr




                    

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