ChemSpider 2D Image | N'-{[5-(2,4-Dichlorophenyl)-2-furyl]methyl}-N,N-diethyl-1,2-ethanediamine | C17H22Cl2N2O

N'-{[5-(2,4-Dichlorophenyl)-2-furyl]methyl}-N,N-diethyl-1,2-ethanediamine

  • Molecular FormulaC17H22Cl2N2O
  • Average mass341.275 Da
  • Monoisotopic mass340.110931 Da
  • ChemSpider ID3911672

More details:

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

1,2-Ethanediamine, N2-[[5-(2,4-dichlorophenyl)-2-furanyl]methyl]-N1,N1-diethyl- [ACD/Index Name]
N'-{[5-(2,4-Dichlorophenyl)-2-furyl]methyl}-N,N-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-{[5-(2,4-Dichlorophényl)-2-furyl]méthyl}-N,N-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N'-{[5-(2,4-Dichlorphenyl)-2-furyl]methyl}-N,N-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 410.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.2±27.3 °C
Index of Refraction: 1.548
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 3.36
ACD/KOC (pH 7.4): 13.24
Polar Surface Area: 28 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 292.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-007  (Modified Grain method)
    Subcooled liquid VP: 3.35E-006 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):  7.804
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.401E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -8.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1688
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8014  (months      )
   Biowin4 (Primary Survey Model) :   2.7799  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1585
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4057
 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):  0.000447 Pa (3.35E-006 mm Hg)
  Log Koa (Koawin est  ): 13.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.4301 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.539E+005
      Log Koc:  5.657 

 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 = 2.871 (BCF = 742.5)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.651E+007  hours   (6.88E+005 days)
    Half-Life from Model Lake : 1.801E+008  hours   (7.506E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.000361        1.15         1000       
   Water     7.39            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.1            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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