ChemSpider 2D Image | N-(1-Benzofuran-2-ylmethyl)-N,N,N'-triethyl-N',N'-dimethyl-1,5-pentanediaminium | C22H38N2O

N-(1-Benzofuran-2-ylmethyl)-N,N,N'-triethyl-N',N'-dimethyl-1,5-pentanediaminium

  • Molecular FormulaC22H38N2O
  • Average mass346.549 Da
  • Monoisotopic mass346.297302 Da
  • ChemSpider ID1295370

  • Charge - Charge

More details:

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

1,5-Pentanediaminium, N1-(2-benzofuranylmethyl)-N1,N1,N5-triethyl-N5,N5-dimethyl- [ACD/Index Name]
N-(1-Benzofuran-2-ylmethyl)-N,N,N'-triethyl-N',N'-dimethyl-1,5-pentandiaminium [German] [ACD/IUPAC Name]
N-(1-Benzofuran-2-ylmethyl)-N,N,N'-triethyl-N',N'-dimethyl-1,5-pentanediaminium [ACD/IUPAC Name]
N-(1-Benzofuran-2-ylméthyl)-N,N,N'-triéthyl-N',N'-diméthyl-1,5-pentanediaminium [French] [ACD/IUPAC Name]
N-(1-Benzofuran-2-ylmethyl)-N,N,N'-triethyl-N',N'-dimethylpentane-1,5-diaminium

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

ZINC01829159 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: -3.18
ACD/LogD (pH 5.5): -4.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 13 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-017  (Modified Grain method)
    Subcooled liquid VP: 4.5E-014 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):  1e+006
       log Kow used: -3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026125 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.50  (KowWin est)
  Log Kaw used:  -15.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.1287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2760
 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):  6E-012 Pa (4.5E-014 mm Hg)
  Log Koa (Koawin est  ): 11.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+005 
       Octanol/air (Koa) model:  0.141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0683 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.444E+005
      Log Koc:  5.975 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.074E+013  hours   (3.364E+012 days)
    Half-Life from Model Lake : 8.808E+014  hours   (3.67E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00869         1.64         1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 933 hr

Click to predict properties on the Chemicalize site


Advertisement