ChemSpider 2D Image | 1,3-Bis(ethylamino)propane | C7H18N2

1,3-Bis(ethylamino)propane

  • Molecular FormulaC7H18N2
  • Average mass130.231 Da
  • Monoisotopic mass130.147003 Da
  • ChemSpider ID74305

More details:

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

1,3-Bis(ethylamino)propane
1,3-Bis(ethylamino)propane (sym.)
1,3-Propanediamine, N,N'-diethyl-
1,3-Propanediamine, N1,N3-diethyl- [ACD/Index Name]
10061-68-4 [RN]
233-200-3 [EINECS]
ethyl[3-(ethylamino)propyl]amine
N,N'-Diethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N'-Diethyl-1,3-propanediamine [ACD/IUPAC Name]
N,N'-Diéthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
More...

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

1734025 [DBID]
MFCD00009036 [DBID]
138428_ALDRICH [DBID]
AI3-52755 [DBID]
CCRIS 4693 [DBID]
NSC 137826 [DBID]
NSC137826 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 185.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 50.6±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -3.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 161.7±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.955  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.99e+005
       log Kow used: 0.79 (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 :   1.17E-008  atm-m3/mole
   Group Method:   2.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.224E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9932
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9602  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6392
   Biowin6 (MITI Non-Linear Model):   0.5946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1615
 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):  116 Pa (0.868 mm Hg)
  Log Koa (Koawin est  ): 7.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-008 
       Octanol/air (Koa) model:  3.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.36E-007 
       Mackay model           :  2.07E-006 
       Octanol/air (Koa) model:  0.000253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4881 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297.7
      Log Koc:  2.474 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.931E+005  hours   (1.221E+004 days)
    Half-Life from Model Lake : 3.197E+006  hours   (1.332E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0413          1.54         1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 528 hr

Click to predict properties on the Chemicalize site


Advertisement