ChemSpider 2D Image | N-{2-[2-(2,3-Dichlorophenoxy)ethoxy]ethyl}-1,2-ethanediamine | C12H18Cl2N2O2

N-{2-[2-(2,3-Dichlorophenoxy)ethoxy]ethyl}-1,2-ethanediamine

  • Molecular FormulaC12H18Cl2N2O2
  • Average mass293.190 Da
  • Monoisotopic mass292.074524 Da
  • ChemSpider ID1701639

More details:

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

1,2-Ethanediamine, N1-[2-[2-(2,3-dichlorophenoxy)ethoxy]ethyl]- [ACD/Index Name]
N-{2-[2-(2,3-Dichlorophenoxy)ethoxy]ethyl}-1,2-ethanediamine [ACD/IUPAC Name]
N-{2-[2-(2,3-Dichlorophénoxy)éthoxy]éthyl}-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-{2-[2-(2,3-Dichlorphenoxy)ethoxy]ethyl}-1,2-ethandiamin [German] [ACD/IUPAC Name]
(2-aminoethyl){2-[2-(2,3-dichlorophenoxy)ethoxy]ethyl}amine
38339-18-3 [RN]
N-[2-[2-(2,3-DICHLOROPHENOXY)ETHOXY]ETHYL]ETHANE-1,2-DIAMINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 413.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 204.0±28.7 °C
Index of Refraction: 1.539
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 57 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 238.7±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-006  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  5955
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-013  atm-m3/mole
   Group Method:   1.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -11.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3353
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1201  (months      )
   Biowin4 (Primary Survey Model) :   3.2480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4367
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.00584 Pa (4.38E-005 mm Hg)
  Log Koa (Koawin est  ): 12.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000514 
       Octanol/air (Koa) model:  2.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.2099 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  994.7
      Log Koc:  2.998 

 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 = 0.528 (BCF = 3.372)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.794E+010  hours   (3.664E+009 days)
    Half-Life from Model Lake : 9.594E+011  hours   (3.997E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       1.02e-007       1.59         1000       
   Water     32.6            1.44e+003    1000       
   Soil      67.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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