ChemSpider 2D Image | N,N'-Bis(3-aminopropyl)cadaverine | C11H28N4

N,N'-Bis(3-aminopropyl)cadaverine

  • Molecular FormulaC11H28N4
  • Average mass216.367 Da
  • Monoisotopic mass216.231400 Da
  • ChemSpider ID2338513

More details:

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

1,5-Pentanediamine, N,N'-bis(3-aminopropyl)-
1,5-Pentanediamine, N1,N5-bis(3-aminopropyl)- [ACD/Index Name]
N,N'-Bis(3-aminopropyl)-1,5-pentandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(3-aminopropyl)-1,5-pentanediamine [ACD/IUPAC Name]
N,N'-Bis(3-aminopropyl)-1,5-pentanediamine [French] [ACD/IUPAC Name]
N,N'-Bis(3-aminopropyl)cadaverine
(3-AMINOPROPYL)({5-[(3-AMINOPROPYL)AMINO]PENTYL})AMINE
1,13-diamino-4,10-diazatridecane
35514-17-1 [RN]
B-3-Apc

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

Density: 0.9±0.1 g/cm3
Boiling Point: 331.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 180.5±22.6 °C
Index of Refraction: 1.484
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -6.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 235.1±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000307 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):  5.334e+005
       log Kow used: -0.19 (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 :   3.84E-016  atm-m3/mole
   Group Method:   3.79E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -13.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2599
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7452
   Biowin6 (MITI Non-Linear Model):   0.4664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.8311
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0409 Pa (0.000307 mm Hg)
  Log Koa (Koawin est  ): 13.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-005 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00264 
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.1694 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6615
      Log Koc:  3.821 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.272E+014  hours   (9.468E+012 days)
    Half-Life from Model Lake : 2.479E+015  hours   (1.033E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.92e-011       1.07         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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