ChemSpider 2D Image | N~2~-(6-Aminohexyl)-N~4~-ethyl-N~6~-isopropyl-1,3,5-triazine-2,4,6-triamine | C14H29N7

N2-(6-Aminohexyl)-N4-ethyl-N6-isopropyl-1,3,5-triazine-2,4,6-triamine

  • Molecular FormulaC14H29N7
  • Average mass295.427 Da
  • Monoisotopic mass295.248444 Da
  • ChemSpider ID117035

More details:






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

1,3,5-Triazine-2,4,6-triamine, N2-(6-aminohexyl)-N4-ethyl-N6-(1-methylethyl)- [ACD/Index Name]
N2-(6-Aminohexyl)-N4-ethyl-N6-isopropyl-1,3,5-triazin-2,4,6-triamin [German] [ACD/IUPAC Name]
N2-(6-Aminohexyl)-N4-ethyl-N6-isopropyl-1,3,5-triazine-2,4,6-triamine [ACD/IUPAC Name]
N2-(6-Aminohexyl)-N4-éthyl-N6-isopropyl-1,3,5-triazine-2,4,6-triamine [French] [ACD/IUPAC Name]
1,3,5-Triazine-2,4,6-triamine, N-(6-aminohexyl)-N'-ethyl-N''-(1-methylethyl)-
143380-65-8 [RN]
Aha-eit

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

Density: 1.1±0.1 g/cm3
Boiling Point: 477.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.7±29.3 °C
Index of Refraction: 1.598
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 0.55
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 263.6±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-008  (Modified Grain method)
    Subcooled liquid VP: 2.81E-006 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):  102.7
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.971E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -13.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0690
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9200  (months      )
   Biowin4 (Primary Survey Model) :   3.0821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1933
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1210
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 16.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.9099 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9890
      Log Koc:  3.995 

 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 = 1.786 (BCF = 61.12)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.057E+011  hours   (2.107E+010 days)
    Half-Life from Model Lake : 5.517E+012  hours   (2.299E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       1.31e-008       3.38         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr




                    

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