ChemSpider 2D Image | 2-{(2,5-Dichlorophenyl)[2-(diethylamino)ethyl]amino}-1-phenylethanol | C20H26Cl2N2O

2-{(2,5-Dichlorophenyl)[2-(diethylamino)ethyl]amino}-1-phenylethanol

  • Molecular FormulaC20H26Cl2N2O
  • Average mass381.339 Da
  • Monoisotopic mass380.142212 Da
  • ChemSpider ID159791

More details:

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

2-{(2,5-Dichlorophenyl)[2-(diethylamino)ethyl]amino}-1-phenylethanol [ACD/IUPAC Name]
2-{(2,5-Dichlorophényl)[2-(diéthylamino)éthyl]amino}-1-phényléthanol [French] [ACD/IUPAC Name]
2-{(2,5-Dichlorphenyl)[2-(diethylamino)ethyl]amino}-1-phenylethanol [German] [ACD/IUPAC Name]
Benzenemethanol, α-(((2,5-dichlorophenyl)(2-(diethylamino)ethyl)amino)methyl)-
Benzenemethanol, α-[[(2,5-dichlorophenyl)[2-(diethylamino)ethyl]amino]methyl]- [ACD/Index Name]
α-(((2,5-Dichlorophenyl)(2-(diethylamino)ethyl)amino)methyl)benzenemethanol
2-((2,5-Dichlorophenyl)(2-(diethylamino)ethyl)amino)-1-phenylethanol
33189-65-0 [RN]
N-(2-diethylaminoethyl)-N-(2-hydroxy-2-phenylethyl)-2,5-dichloroaniline

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

AN 162 [DBID]
Rmi 6792 [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: 509.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 261.7±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 10.49
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 16.95
ACD/KOC (pH 7.4): 57.10
Polar Surface Area: 27 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 316.6±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-009 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):  3.238
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -11.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0775
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6156  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5252  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1147
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5268
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  1.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9776 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.29E+004
      Log Koc:  4.111 

 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 = 2.346 (BCF = 221.7)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.343E+009  hours   (2.226E+008 days)
    Half-Life from Model Lake : 5.828E+010  hours   (2.429E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       8.76e-005       1.61         1000       
   Water     3.22            4.32e+003    1000       
   Soil      86.8            8.64e+003    1000       
   Sediment  9.96            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

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