ChemSpider 2D Image | N-[2-(2-Chlorophenyl)ethyl]-N'-(diphenylmethyl)-1,2-ethanediamine | C23H25ClN2

N-[2-(2-Chlorophenyl)ethyl]-N'-(diphenylmethyl)-1,2-ethanediamine

  • Molecular FormulaC23H25ClN2
  • Average mass364.911 Da
  • Monoisotopic mass364.170624 Da
  • ChemSpider ID17235868

More details:






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

1,2-Ethanediamine, N1-[2-(2-chlorophenyl)ethyl]-N2-(diphenylmethyl)- [ACD/Index Name]
N-[2-(2-Chlorophenyl)ethyl]-N'-(diphenylmethyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-[2-(2-Chlorophényl)éthyl]-N'-(diphénylméthyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-[2-(2-Chlorphenyl)ethyl]-N'-(diphenylmethyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
(2-{[2-(2-CHLOROPHENYL)ETHYL]AMINO}ETHYL)(DIPHENYLMETHYL)AMINE
1,2-ETHANEDIAMINE, N-[2-(2-CHLOROPHENYL)ETHYL]-N'-(DIPHENYLMETHYL)-
627526-07-2 [RN]
N1-[2-(2-Chlorophenyl)ethyl]-N2-(diphenylmethyl)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: 500.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.8±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 110.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 8.31
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 45.81
ACD/KOC (pH 7.4): 149.58
Polar Surface Area: 24 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 325.9±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-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):  1.598
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0099
   Biowin2 (Non-Linear Model)     :   0.9008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2042  (months      )
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1029
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1220
 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  ): 15.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  444 
   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 = 188.1659 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 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    :  9.028E+006
      Log Koc:  6.956 

 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 = 3.363 (BCF = 2305)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.335E+008  hours   (1.806E+007 days)
    Half-Life from Model Lake : 4.729E+009  hours   (1.97E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       6.55e-005       1.36         1000       
   Water     4.99            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  27.6            1.3e+004     0          
     Persistence Time: 3.9e+003 hr




                    

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