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Search term: 3574-73-0 (Found by approved synonym)
ChemSpider 2D Image | Stearoyl Diethylenetriamine | C22H47N3O

Stearoyl Diethylenetriamine

  • Molecular FormulaC22H47N3O
  • Average mass369.628 Da
  • Monoisotopic mass369.371918 Da
  • ChemSpider ID69560

More details:

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

222-690-4 [EINECS]
3574-73-0 [RN]
N-[2-[(2-Aminoethyl)amino]ethyl]octadecanamide
N-{2-[(2-Aminoethyl)amino]ethyl}octadecanamid [German] [ACD/IUPAC Name]
N-{2-[(2-Aminoethyl)amino]ethyl}octadecanamide [ACD/IUPAC Name]
N-{2-[(2-Aminoéthyl)amino]éthyl}octadécanamide [French] [ACD/IUPAC Name]
Octadecanamide, N-[2-[(2-aminoethyl)amino]ethyl]- [ACD/Index Name]
Stearoyl Diethylenetriamine
[3574-73-0] [RN]
12IWG6E3O8
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 535.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.7±24.6 °C
Index of Refraction: 1.471
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 12.63
ACD/KOC (pH 5.5): 22.66
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 168.28
ACD/KOC (pH 7.4): 301.97
Polar Surface Area: 67 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 410.1±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-008 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):  0.06804
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.62 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -11.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1978
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8755  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7944
   Biowin6 (MITI Non-Linear Model):   0.6858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7453
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 17.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.2900 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+006
      Log Koc:  6.126 

 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 = 2.664 (BCF = 461.3)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+010  hours   (5.011E+008 days)
    Half-Life from Model Lake : 1.312E+011  hours   (5.466E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       2.89e-005       1.7          1000       
   Water     4.59            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  40.1            8.1e+003     0          
     Persistence Time: 2.97e+003 hr

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