ChemSpider 2D Image | TX8032950 | C8H22N4

TX8032950

  • Molecular FormulaC8H22N4
  • Average mass174.287 Da
  • Monoisotopic mass174.184448 Da
  • ChemSpider ID23693

More details:






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

1,2-Bis(3-aminopropylamino)ethane
1,3-Propanediamine, N1,N1'-1,2-ethanediylbis- [ACD/Index Name]
1,3-propanediamine, N1',N3-1,2-ethanediylbis-
1,5,8,12-tetraazadodecane
10563-26-5 [RN]
234-147-9 [EINECS]
3,3'-Ethylenediiminodipropylamine
MFCD00008210 [MDL number]
N,N"-(1,2-ETHANEDIYL)BIS-1,3-PROPANEDIAMINE
More...

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

0EXW8894XX [DBID]
239399_ALDRICH [DBID]
AIDS127741 [DBID]
AIDS-127741 [DBID]
LS-119889 [DBID]
NSC 180823 [DBID]
NSC180823 [DBID]
UNII:0EXW8894XX [DBID]
UNII-0EXW8894XX [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 314.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 153.1±22.0 °C
Index of Refraction: 1.487
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -6.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 185.6±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000693  (Modified Grain method)
    Subcooled liquid VP: 0.00278 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: -1.66 (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 :   1.64E-016  atm-m3/mole
   Group Method:   1.34E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2799
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9118  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7221
   Biowin6 (MITI Non-Linear Model):   0.4482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7532
 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):  0.371 Pa (0.00278 mm Hg)
  Log Koa (Koawin est  ): 12.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-006 
       Octanol/air (Koa) model:  0.802 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000292 
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.9303 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1054
      Log Koc:  3.023 

 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: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.768E+014  hours   (2.403E+013 days)
    Half-Life from Model Lake : 6.293E+015  hours   (2.622E+014 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       3.16e-011       1.09         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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