ChemSpider 2D Image | 2-Methoxy-N-(3-pentanyl)cyclohexanamine | C12H25NO

2-Methoxy-N-(3-pentanyl)cyclohexanamine

  • Molecular FormulaC12H25NO
  • Average mass199.333 Da
  • Monoisotopic mass199.193619 Da
  • ChemSpider ID2379743

More details:






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

(1-Ethyl-propyl)-(2-methoxy-cyclohexyl)-amine
2-Methoxy-N-(3-pentanyl)cyclohexanamin [German] [ACD/IUPAC Name]
2-Methoxy-N-(3-pentanyl)cyclohexanamine [ACD/IUPAC Name]
2-Méthoxy-N-(3-pentanyl)cyclohexanamine [French] [ACD/IUPAC Name]
Cyclohexanamine, N-(1-ethylpropyl)-2-methoxy- [ACD/Index Name]
(1-ethylpropyl)(2-methoxycyclohexyl)amine

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

BAS 01125388 [DBID]
MLS000561793 [DBID]
SMR000176514 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 112.5±14.8 °C
Index of Refraction: 1.456
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 29.9±5.0 dyne/cm
Molar Volume: 224.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0254  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  918.8
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.251E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -4.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4591
   Biowin2 (Non-Linear Model)     :   0.1051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7744  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3071
   Biowin6 (MITI Non-Linear Model):   0.1076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0024
 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):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 7.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  7.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.000616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6091 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.5
      Log Koc:  2.035 

 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 = 1.725 (BCF = 53.05)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      752.9  hours   (31.37 days)
    Half-Life from Model Lake :       8332  hours   (347.2 days)

 Removal In Wastewater Treatment:
    Total removal:               7.24  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           1.78         1000       
   Water     25.1            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.558           3.24e+003    0          
     Persistence Time: 460 hr




                    

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