ChemSpider 2D Image | Diethylhomospermine | C16H38N4

Diethylhomospermine

  • Molecular FormulaC16H38N4
  • Average mass286.500 Da
  • Monoisotopic mass286.309662 Da
  • ChemSpider ID54707

More details:

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

1,4-Butanediamine, N1,N4-bis[4-(ethylamino)butyl]- [ACD/Index Name]
119422-08-1 [RN]
Diethylhomospermine
N1,N1'-1,4-Butandiylbis(N4-ethyl-1,4-butandiamin) [German] [ACD/IUPAC Name]
N1,N1'-1,4-Butanediylbis(N4-ethyl-1,4-butanediamine) [ACD/IUPAC Name]
N1,N1'-1,4-Butanediylbis(N4-éthyl-1,4-butanediamine) [French] [ACD/IUPAC Name]
N1,N1'-butane-1,4-diylbis(N4-ethylbutane-1,4-diamine)
N1,N4-Bis[4-(ethylamino)butyl]-1,4-butanediamine
1,14-Bis(ethylamino)-5,10-diazatetradecane
1,4-Butanediamine, N,N'-bis(4-(ethylamino)butyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8G6X94GNHO [DBID]
DRG-0203 [DBID]
UNII:8G6X94GNHO [DBID]
UNII-8G6X94GNHO [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: 385.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.6±14.1 °C
Index of Refraction: 1.464
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -4.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 48 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 327.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-006  (Modified Grain method)
    Subcooled liquid VP: 3.38E-005 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):  1925
       log Kow used: 2.21 (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 :   4.33E-015  atm-m3/mole
   Group Method:   4.88E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -12.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2265
   Biowin2 (Non-Linear Model)     :   0.9671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6856
   Biowin6 (MITI Non-Linear Model):   0.3033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7500
 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):  0.00451 Pa (3.38E-005 mm Hg)
  Log Koa (Koawin est  ): 14.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.2894 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.499 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.969E+004
      Log Koc:  4.901 

 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 = 1.005 (BCF = 10.11)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.031E+013  hours   (8.462E+011 days)
    Half-Life from Model Lake : 2.215E+014  hours   (9.231E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       4.49e-010       0.75         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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