ChemSpider 2D Image | HEXAMIDINE | C20H26N4O2

HEXAMIDINE

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID58639

More details:



Featured data source



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

211-533-5 [EINECS]
3811-75-4 [RN]
4,4'-[1,6-Hexandiylbis(oxy)]dibenzolcarboximidamid [German] [ACD/IUPAC Name]
4,4'-[1,6-Hexanediylbis(oxy)]dibenzenecarboximidamide [ACD/IUPAC Name]
4,4'-[1,6-Hexanediylbis(oxy)]dibenzènecarboximidamide [French] [ACD/IUPAC Name]
4,4'-[Hexane-1,6-diylbis(oxy)]dibenzenecarboximidamide
Benzenecarboximidamide, 4,4'-[1,6-hexanediylbis(oxy)]bis- [ACD/Index Name]
Desomedine
Hexamidina [Spanish] [INN]
HEXAMIDINE [Wiki]
More...

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

RP 2535 [DBID]
AIDS007073 [DBID]
AIDS-007073 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.6±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 297.6±7.0 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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-011  (Modified Grain method)
    Subcooled liquid VP: 9.14E-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):  9.136
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.706E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -14.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4103
   Biowin6 (MITI Non-Linear Model):   0.1789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5846
 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):  1.22E-006 Pa (9.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  1.73E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4787 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.84E+005
      Log Koc:  5.766 

 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 = 1.829 (BCF = 67.38)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+013  hours   (6.959E+011 days)
    Half-Life from Model Lake : 1.822E+014  hours   (7.592E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       7.06e-008       2.17         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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