ChemSpider 2D Image | N'-[(4-Chlorophenyl)(phenyl)methyl]-N,N-diethyl-1,2-ethanediamine | C19H25ClN2

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

  • Molecular FormulaC19H25ClN2
  • Average mass316.868 Da
  • Monoisotopic mass316.170624 Da
  • ChemSpider ID29814

More details:

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

1,2-Ethanediamine, N2-[(4-chlorophenyl)phenylmethyl]-N1,N1-diethyl- [ACD/Index Name]
N'-[(4-Chlorophenyl)(phenyl)methyl]-N,N-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-[(4-Chlorophényl)(phényl)méthyl]-N,N-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N'-[(4-Chlorophenyl)(phenyl)methyl]-N,N-diethylethane-1,2-diamine
N'-[(4-Chlorphenyl)(phenyl)methyl]-N,N-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
[(4-CHLOROPHENYL)(PHENYL)METHYL][2-(DIETHYLAMINO)ETHYL]AMINE
23921-02-0 [RN]
Ethylenediamine, N-(α-(p-chlorophenyl)benzyl)-N',N'-diethyl-
N-(α-(p-Chlorophenyl)benzyl)-N',N'-diethylethylenediamine

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

BRN 2867152 [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: 414.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.2±25.9 °C
Index of Refraction: 1.558
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.48
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 4.33
ACD/KOC (pH 7.4): 15.85
Polar Surface Area: 15 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 296.6±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  14.48
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -8.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4909
   Biowin2 (Non-Linear Model)     :   0.0562
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0840  (months      )
   Biowin4 (Primary Survey Model) :   2.9854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0133
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1265
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 12.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3935 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.169E+005
      Log Koc:  5.713 

 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 = 2.760 (BCF = 575.3)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+007  hours   (4.659E+005 days)
    Half-Life from Model Lake :  1.22E+008  hours   (5.083E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000445        1.33         1000       
   Water     7.75            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  7.48            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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