ChemSpider 2D Image | IH6825000 | C16H35N

IH6825000

  • Molecular FormulaC16H35N
  • Average mass241.456 Da
  • Monoisotopic mass241.276947 Da
  • ChemSpider ID7503

More details:






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

106-20-7 [RN]
1-Hexanamine, 2-ethyl-N- (2-ethylhexyl)-
1-Hexanamine, 2-ethyl-N-(2-ethylhexyl)- [ACD/Index Name]
203-372-4 [EINECS]
27214-52-4 [RN]
2-Ethyl-N-(2-ethylhexyl)-1-hexanamin [German] [ACD/IUPAC Name]
2-Ethyl-N-(2-ethylhexyl)-1-hexanamine [ACD/IUPAC Name]
2-Éthyl-N-(2-éthylhexyl)-1-hexanamine [French] [ACD/IUPAC Name]
2-ethyl-N-(2-ethylhexyl)hexan-1-amine
2-Ethyl-N-(2-ethylhexyl)-hexan-1-amine
More...

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

9U5Q5UV6DB [DBID]
UNII:9U5Q5UV6DB [DBID]
292850_ALDRICH [DBID]
AI3-16574 [DBID]
BRN 1748342 [DBID]
CCRIS 4619 [DBID]
NCGC00091719-01 [DBID]
NSC 5329 [DBID]
NSC5329 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 273.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 106.9±9.3 °C
Index of Refraction: 1.440
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 30.02
ACD/KOC (pH 5.5): 52.33
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 42.83
ACD/KOC (pH 7.4): 74.66
Polar Surface Area: 12 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 302.2±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00529  (Modified Grain method)
    MP  (exp database):  -60 deg C
    BP  (exp database):  281.1 deg C
    VP  (exp database):  1.00E-02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6766
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-004  atm-m3/mole
   Group Method:   2.39E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.484E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -1.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0033
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2867  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0808  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4215
   Biowin6 (MITI Non-Linear Model):   0.3643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0122
 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):  1.33 Pa (0.01 mm Hg)
  Log Koa (Koawin est  ): 8.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-005 
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5048 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.978E+004
      Log Koc:  4.777 

 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 = 2.848 (BCF = 704.6)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.966  hours
    Half-Life from Model Lake :      151.7  hours   (6.323 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.32  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            2.5          1000       
   Water     7.21            208          1000       
   Soil      35.1            416          1000       
   Sediment  57.5            1.87e+003    0          
     Persistence Time: 571 hr




                    

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