ChemSpider 2D Image | N,N'-Bis(3-aminopropyl)-2-butene-1,4-diamine | C10H24N4

N,N'-Bis(3-aminopropyl)-2-butene-1,4-diamine

  • Molecular FormulaC10H24N4
  • Average mass200.324 Da
  • Monoisotopic mass200.200104 Da
  • ChemSpider ID98979

More details:

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

270-265-7 [EINECS]
2-Butene-1,4-diamine, N1,N4-bis(3-aminopropyl)- [ACD/Index Name]
68413-94-5 [RN]
N,N'-Bis(3-aminopropyl)-2-buten-1,4-diamin [German] [ACD/IUPAC Name]
N,N'-Bis(3-aminopropyl)-2-butene-1,4-diamine [ACD/IUPAC Name]
N,N'-Bis(3-aminopropyl)-2-butène-1,4-diamine [French] [ACD/IUPAC Name]
N,N'-Bis(3-aminopropyl)but-2-ene-1,4-diamine
N1,N4-Bis(3-aminopropyl)-2-butene-1,4-diamine
110319-68-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 184.4±30.1 °C
Index of Refraction: 1.503
Molar Refractivity: 62.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -7.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 212.2±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000493 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):  1e+006
       log Kow used: -0.90 (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 :   2.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -13.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2675
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6570
   Biowin6 (MITI Non-Linear Model):   0.2885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6061
 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):  0.0657 Pa (0.000493 mm Hg)
  Log Koa (Koawin est  ): 13.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-005 
       Octanol/air (Koa) model:  2.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.3346 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 294.9346 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.802 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.111 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3587
      Log Koc:  3.555 

 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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.263E+012  hours   (1.359E+011 days)
    Half-Life from Model Lake : 3.559E+013  hours   (1.483E+012 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       5.99e-009       0.628        1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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