ChemSpider 2D Image | Gallamine | C24H45N3O3

Gallamine

  • Molecular FormulaC24H45N3O3
  • Average mass423.632 Da
  • Monoisotopic mass423.346100 Da
  • ChemSpider ID60750

More details:






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

1146X1WTNM
2,2',2''-[Benzene-1,2,3-triyltri(oxy)]tris[N,N-diethylethylamine]
2,2',2''-[Benzene-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamine) [ACD/IUPAC Name]
2,2',2''-[Benzène-1,2,3-triyltris(oxy)]tris(N,N-diéthyléthanamine) [French] [ACD/IUPAC Name]
2,2',2''-[Benzol-1,2,3-triyltris(oxy)]tris(N,N-diethylethanamin) [German] [ACD/IUPAC Name]
Ethanamine, 2,2',2''-[1,2,3-benzenetriyltris(oxy)]tris[N,N-diethyl-
Ethanamine, 2,2',2''-[benzene-1,2,3-triyltris(oxy)]tris[N,N-diethyl- [ACD/Index Name]
Gallamine [Wiki]
1893976
2-(2,3-Bis[2-(diethylamino)ethoxy]phenoxy)-N,N-diethylethanamine
More...

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 502.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 125.9±27.3 °C
Index of Refraction: 1.501
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 430.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  20.98
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-015  atm-m3/mole
   Group Method:   1.02E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -13.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3258
   Biowin2 (Non-Linear Model)     :   0.0506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3242  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6039  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4031
   Biowin6 (MITI Non-Linear Model):   0.0676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3063
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 16.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  1.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 563.3494 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.670 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.899E+005
      Log Koc:  5.996 

 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 = 2.027 (BCF = 106.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.181E+009  hours   (4.923E+007 days)
    Half-Life from Model Lake : 1.289E+010  hours   (5.37E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       1.17e-005       0.456        1000       
   Water     4.73            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.575           3.89e+004    0          
     Persistence Time: 7.62e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement