ChemSpider 2D Image | 1,4-Bis(3-aminopropyl)piperazine | C10H24N4

1,4-Bis(3-aminopropyl)piperazine

  • Molecular FormulaC10H24N4
  • Average mass200.324 Da
  • Monoisotopic mass200.200104 Da
  • ChemSpider ID73658

More details:






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

1,4-Bis(3-aminopropyl)piperazine
1,4-Piperazinedipropanamine [ACD/Index Name]
230-589-1 [EINECS]
3,3'-(1,4-Piperazindiyl)di(1-propanamin) [German] [ACD/IUPAC Name]
3,3'-(1,4-Piperazinediyl)di(1-propanamine) [ACD/IUPAC Name]
3,3'-(1,4-Pipérazinediyl)di(1-propanamine) [French] [ACD/IUPAC Name]
3,3'-PIPERAZINE-1,4-DIYLDIPROPAN-1-AMINE
7209-38-3 [RN]
MFCD00006161 [MDL number]
"1,4-PIPERAZINEDIPROPANAMINE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7GVX6C734B [DBID]
109436_ALDRICH [DBID]
239488_ALDRICH [DBID]
CCRIS 8915 [DBID]
NSC194297 [DBID]
ST5319829 [DBID]
UNII:7GVX6C734B [DBID]
UNII-7GVX6C734B [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 334.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 162.8±0.0 °C
Index of Refraction: 1.505
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -6.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 204.1±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) =  -1.35
    Log Kow (Exper. database match) =  -1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000996  (Modified Grain method)
    MP  (exp database):  15 deg C
    BP  (exp database):  150-152 @ 2 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.43 (expkow database)
       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 :   3.48E-016  atm-m3/mole
   Group Method:   5.60E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.625E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (exp database)
  Log Kaw used:  -13.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5493
   Biowin2 (Non-Linear Model)     :   0.1128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3885
   Biowin6 (MITI Non-Linear Model):   0.1210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2832
 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):  0.133 Pa (0.000996 mm Hg)
  Log Koa (Koawin est  ): 12.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-005 
       Octanol/air (Koa) model:  0.641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000815 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.2983 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.360 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1903
      Log Koc:  3.279 

 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: -1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  5.6E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.48E+014  hours   (6.166E+012 days)
    Half-Life from Model Lake : 1.614E+015  hours   (6.726E+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       7.85e-011       0.979        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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