ChemSpider 2D Image | N-(2-Methoxyethyl)cyclooctanamine | C11H23NO

N-(2-Methoxyethyl)cyclooctanamine

  • Molecular FormulaC11H23NO
  • Average mass185.306 Da
  • Monoisotopic mass185.177963 Da
  • ChemSpider ID2125624

More details:

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

Cyclooctanamine, N-(2-methoxyethyl)- [ACD/Index Name]
N-(2-Methoxyethyl)cyclooctanamin [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)cyclooctanamine [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)cyclooctanamine [French] [ACD/IUPAC Name]
252854-22-1 [RN]
MFCD01653952

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 107.6±9.3 °C
Index of Refraction: 1.458
Molar Refractivity: 56.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 11.09
Polar Surface Area: 21 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 31.2±5.0 dyne/cm
Molar Volume: 206.3±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0236  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2126
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.707E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -4.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4658
   Biowin2 (Non-Linear Model)     :   0.1254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4454
   Biowin6 (MITI Non-Linear Model):   0.3077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0721
 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):  3.09 Pa (0.0232 mm Hg)
  Log Koa (Koawin est  ): 7.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-007 
       Octanol/air (Koa) model:  4.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-005 
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  0.000366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4262 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.06
      Log Koc:  1.833 

 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 = 1.460 (BCF = 28.82)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        964  hours   (40.17 days)
    Half-Life from Model Lake : 1.063E+004  hours   (442.9 days)

 Removal In Wastewater Treatment:
    Total removal:               4.35  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.19  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           1.85         1000       
   Water     26.1            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.302           3.24e+003    0          
     Persistence Time: 453 hr

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