ChemSpider 2D Image | 3,8,13,18,23-pentaazapentacosane | C20H47N5

3,8,13,18,23-pentaazapentacosane

  • Molecular FormulaC20H47N5
  • Average mass357.621 Da
  • Monoisotopic mass357.383148 Da
  • ChemSpider ID327586

More details:

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

1,19-Bis(ethylamino)-5,10,15-triazanonadecane
1,4-Butanediamine, N-(4-(ethylamino)butyl)-N'-(4-((4-(ethylamino)butyl)amino)butyl)-
1,4-Butanediamine, N1-[4-(ethylamino)butyl]-N4-[4-[[4-(ethylamino)butyl]amino]butyl]- [ACD/Index Name]
3,8,13,18,23-pentaazapentacosane
Ethyl[4-({4-[(4-{[4-(ethylamino)butyl]amino}butyl)amino]butyl}amino)butyl]amine
N-Ethyl-N'-{4-[(4-{[4-(ethylamino)butyl]amino}butyl)amino]butyl}-1,4-butandiamin [German] [ACD/IUPAC Name]
N-Ethyl-N'-{4-[(4-{[4-(ethylamino)butyl]amino}butyl)amino]butyl}-1,4-butanediamine [ACD/IUPAC Name]
N-Éthyl-N'-{4-[(4-{[4-(éthylamino)butyl]amino}butyl)amino]butyl}-1,4-butanediamine [French] [ACD/IUPAC Name]
1,4-Butanediamine,N1-[4-(ethylamino)butyl]-N4-[4-[[4-(ethylamino)butyl]amino]butyl]-
147510-59-6 [RN]
More...

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

AIDS114509 [DBID]
AIDS-114509 [DBID]
NCI60_013495 [DBID]
NCIMech_000262 [DBID]
SL-11061 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 464.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 239.4±14.9 °C
Index of Refraction: 1.472
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -5.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 402.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  290.5
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-018  atm-m3/mole
   Group Method:   6.00E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -16.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3464
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7049
   Biowin6 (MITI Non-Linear Model):   0.1897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.0312
 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):  9.84E-005 Pa (7.38E-007 mm Hg)
  Log Koa (Koawin est  ): 18.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  1.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 429.4836 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.931 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.599E+005
      Log Koc:  5.982 

 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 = 1.365 (BCF = 23.2)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  6E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.845E+017  hours   (7.689E+015 days)
    Half-Life from Model Lake : 2.013E+018  hours   (8.388E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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-013       0.598        1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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