ChemSpider 2D Image | N-Methyl-N-propylcyclohexanamine | C10H21N

N-Methyl-N-propylcyclohexanamine

  • Molecular FormulaC10H21N
  • Average mass155.280 Da
  • Monoisotopic mass155.167404 Da
  • ChemSpider ID471875

More details:

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

Cyclohexanamine, N-methyl-N-propyl- [ACD/Index Name]
N-Methyl-N-propylcyclohexanamin [German] [ACD/IUPAC Name]
N-Methyl-N-propylcyclohexanamine [ACD/IUPAC Name]
N-Méthyl-N-propylcyclohexanamine [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 69.1±15.3 °C
Index of Refraction: 1.462
Molar Refractivity: 50.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.22
Polar Surface Area: 3 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 29.6±5.0 dyne/cm
Molar Volume: 182.4±5.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.484  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1134
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3201.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.721E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4684
   Biowin2 (Non-Linear Model)     :   0.1948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.3003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9066
 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):  58.8 Pa (0.441 mm Hg)
  Log Koa (Koawin est  ): 5.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-008 
       Octanol/air (Koa) model:  1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-006 
       Mackay model           :  4.08E-006 
       Octanol/air (Koa) model:  8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.6259 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.6
      Log Koc:  2.394 

 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 = 1.834 (BCF = 68.17)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.508  hours
    Half-Life from Model Lake :      186.4  hours   (7.766 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.66  percent
    Total to Air:                5.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           2.26         1000       
   Water     14.4            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.636           8.1e+003     0          
     Persistence Time: 925 hr

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