ChemSpider 2D Image | N'-(1H-Benzimidazol-2-yl)-N,N-diethyl-1,2-ethanediamine | C13H20N4

N'-(1H-Benzimidazol-2-yl)-N,N-diethyl-1,2-ethanediamine

  • Molecular FormulaC13H20N4
  • Average mass232.325 Da
  • Monoisotopic mass232.168793 Da
  • ChemSpider ID1238021

More details:

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

1,2-Ethanediamine, N2-1H-benzimidazol-2-yl-N1,N1-diethyl- [ACD/Index Name]
N'-(1H-Benzimidazol-2-yl)-N,N-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-(1H-Benzimidazol-2-yl)-N,N-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-(1H-Benzimidazol-2-yl)-N,N-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
[2-(benzimidazol-2-ylamino)ethyl]diethylamine
{2-[(1H-1,3-benzodiazol-2-yl)amino]ethyl}diethylamine
1,2-Ethanediamine, N(1)-(1H-1,3-benzimidazol-2-yl)-N(2),N(2)-diethyl-
N'-(1H-benzimidazol-2-yl)-N,N-diethylethane-1,2-diamine
N'-(1H-Benzoimidazol-2-yl)-N,N-diethyl-ethane-1,2-diamine

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

A3479/0147560 [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: 384.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.4±28.4 °C
Index of Refraction: 1.634
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 44 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 204.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  4808
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.410E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1979
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0098
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9535
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.0750 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.243 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3898
      Log Koc:  3.591 

 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 = 0.920 (BCF = 8.318)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.704E+009  hours   (1.127E+008 days)
    Half-Life from Model Lake :  2.95E+010  hours   (1.229E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       5.98e-006       0.841        1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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