ChemSpider 2D Image | (cyclohexylmethyl)(oxolan-2-ylmethyl)amine | C12H23NO

(cyclohexylmethyl)(oxolan-2-ylmethyl)amine

  • Molecular FormulaC12H23NO
  • Average mass197.317 Da
  • Monoisotopic mass197.177963 Da
  • ChemSpider ID2396867

More details:

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

(cyclohexylmethyl)(oxolan-2-ylmethyl)amine
(cyclohexylmethyl)[(oxolan-2-yl)methyl]amine
1-cyclohexyl-N-((tetrahydrofuran-2-yl)methyl)methanamine
1-Cyclohexyl-N-(tetrahydro-2-furanylmethyl)methanamin [German] [ACD/IUPAC Name]
1-Cyclohexyl-N-(tetrahydro-2-furanylmethyl)methanamine [ACD/IUPAC Name]
1-Cyclohexyl-N-(tétrahydro-2-furanylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-cyclohexyl-N-(tetrahydrofuran-2-ylmethyl)methanamine
2-Furanmethanamine, N-(cyclohexylmethyl)tetrahydro- [ACD/Index Name]
356540-19-7 [RN]
Cyclohexylmethyl-(tetrahydro-furan-2-ylmethyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15537726 [DBID]
BAS 02985016 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 290.2±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 120.1±9.3 °C
    Index of Refraction: 1.474
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): -0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.16
    Polar Surface Area: 21 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 208.6±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0042  (Modified Grain method)
    Subcooled liquid VP: 0.00688 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):  1016
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-008  atm-m3/mole
   Group Method:   1.17E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -5.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.1079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7789  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4414
   Biowin6 (MITI Non-Linear Model):   0.2554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0731
 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):  0.917 Pa (0.00688 mm Hg)
  Log Koa (Koawin est  ): 8.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-006 
       Octanol/air (Koa) model:  0.000127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  0.01 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.4644 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.7
      Log Koc:  2.806 

 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 = 1.695 (BCF = 49.51)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+004  hours   (561.8 days)
    Half-Life from Model Lake : 1.472E+005  hours   (6134 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.187           2.24         1000       
   Water     23.7            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.488           3.24e+003    0          
     Persistence Time: 495 hr

    Click to predict properties on the Chemicalize site


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