ChemSpider 2D Image | N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE | C11H27N3

N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE

  • Molecular FormulaC11H27N3
  • Average mass201.352 Da
  • Monoisotopic mass201.220505 Da
  • ChemSpider ID4591861

More details:

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

1,3-Propanediamine, N1-ethyl-N3-[3-(propylamino)propyl]- [ACD/Index Name]
N-Ethyl-N'-[3-(propylamino)propyl]-1,3-propandiamin [German] [ACD/IUPAC Name]
N-Ethyl-N'-[3-(propylamino)propyl]-1,3-propanediamine [ACD/IUPAC Name]
N-Éthyl-N'-[3-(propylamino)propyl]-1,3-propanediamine [French] [ACD/IUPAC Name]
N-ETHYL-N-[3-(PROPYLAMINO)PROPYL]PROPANE-1,3-DIAMINE
(3-{[3-(ethylamino)propyl]amino}propyl)(propyl)amine
B33
BE3
ethyl(3-{[3-(propylamino)propyl]amino}propyl)amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 298.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 132.7±13.5 °C
Index of Refraction: 1.452
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): -4.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 36 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 236.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00153  (Modified Grain method)
    Subcooled liquid VP: 0.00395 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):  3.719e+004
       log Kow used: 1.25 (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 :   6.17E-012  atm-m3/mole
   Group Method:   2.81E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -9.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1132
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6585
   Biowin6 (MITI Non-Linear Model):   0.4411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4427
 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):  0.527 Pa (0.00395 mm Hg)
  Log Koa (Koawin est  ): 10.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-006 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.4158 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (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 = 0.266 (BCF = 1.846)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.957E+009  hours   (1.232E+008 days)
    Half-Life from Model Lake : 3.225E+010  hours   (1.344E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.11e-006       1.01         1000       
   Water     32.2            360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 628 hr

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