ChemSpider 2D Image | N-(2,2-Dimethoxyethyl)cyclohexanamine | C10H21NO2

N-(2,2-Dimethoxyethyl)cyclohexanamine

  • Molecular FormulaC10H21NO2
  • Average mass187.279 Da
  • Monoisotopic mass187.157227 Da
  • ChemSpider ID2290731

More details:

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

Cyclohexanamine, N-(2,2-dimethoxyethyl)- [ACD/Index Name]
N-(2,2-Dimethoxyethyl)cyclohexanamin [German] [ACD/IUPAC Name]
N-(2,2-Dimethoxyethyl)cyclohexanamine [ACD/IUPAC Name]
N-(2,2-Diméthoxyéthyl)cyclohexanamine [French] [ACD/IUPAC Name]
[99863-45-3] [RN]
99863-45-3 [RN]
AC1MIH98
AGN-PC-0KO136
AKOS009006983
Cyclohexyl-(2,2-dimethoxy-ethyl)-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 243.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.1±3.0 kJ/mol
    Flash Point: 100.3±11.2 °C
    Index of Refraction: 1.455
    Molar Refractivity: 53.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): -1.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.93
    Polar Surface Area: 30 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 31.4±5.0 dyne/cm
    Molar Volume: 196.8±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0477  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.773e+004
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7176e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -5.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1175
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7924  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3018
   Biowin6 (MITI Non-Linear Model):   0.1237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3607
 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):  6.09 Pa (0.0457 mm Hg)
  Log Koa (Koawin est  ): 7.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-007 
       Octanol/air (Koa) model:  6.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.78E-005 
       Mackay model           :  3.94E-005 
       Octanol/air (Koa) model:  0.000538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.4377 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.445 (BCF = 2.787)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+004  hours   (1210 days)
    Half-Life from Model Lake : 3.168E+005  hours   (1.32E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           2.17         1000       
   Water     35.4            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0837          3.24e+003    0          
     Persistence Time: 443 hr

    Click to predict properties on the Chemicalize site


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