ChemSpider 2D Image | N-Hexyl-2-heptyn-1-amine | C13H25N

N-Hexyl-2-heptyn-1-amine

  • Molecular FormulaC13H25N
  • Average mass195.344 Da
  • Monoisotopic mass195.198700 Da
  • ChemSpider ID504050

More details:

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

2-Heptyn-1-amine, N-hexyl- [ACD/Index Name]
Hexyl(2-heptyn-1-yl)amine
N-(2-Heptynyl)-n-hexylamine
N-Hexyl-2-heptin-1-amin [German] [ACD/IUPAC Name]
N-Hexyl-2-heptyn-1-amine [ACD/IUPAC Name]
N-Hexyl-2-heptyn-1-amine [French] [ACD/IUPAC Name]
hept-2-ynylhexylamine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 271.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 112.1±18.1 °C
Index of Refraction: 1.455
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 4.26
ACD/KOC (pH 5.5): 18.74
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 212.68
ACD/KOC (pH 7.4): 934.56
Polar Surface Area: 12 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 235.2±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00346  (Modified Grain method)
    Subcooled liquid VP: 0.00922 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):  65.71
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -3.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0252
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3886  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6098
   Biowin6 (MITI Non-Linear Model):   0.6238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4527
 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):  1.23 Pa (0.00922 mm Hg)
  Log Koa (Koawin est  ): 7.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-006 
       Octanol/air (Koa) model:  8.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.81E-005 
       Mackay model           :  0.000195 
       Octanol/air (Koa) model:  0.000663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.8034 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+004
      Log Koc:  4.051 

 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 = 1.776 (BCF = 59.68)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       36.4  hours   (1.517 days)
    Half-Life from Model Lake :      514.3  hours   (21.43 days)

 Removal In Wastewater Treatment:
    Total removal:              56.89  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.84  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.362           2.16         1000       
   Water     24.8            208          1000       
   Soil      68.8            416          1000       
   Sediment  6.06            1.87e+003    0          
     Persistence Time: 291 hr

Click to predict properties on the Chemicalize site


Advertisement