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Search term: MF = 'C_{22}H_{43}NO'
ChemSpider 2D Image | N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptyl]-4-methylcyclohexanamine | C22H43NO

N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptyl]-4-methylcyclohexanamine

  • Molecular FormulaC22H43NO
  • Average mass337.583 Da
  • Monoisotopic mass337.334473 Da
  • ChemSpider ID4093449

More details:

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

2H-Pyran-4-propanamine, tetrahydro-2,2-dimethyl-γ-(3-methylbutyl)-N-(4-methylcyclohexyl)- [ACD/Index Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptyl]-4-methylcyclohexanamin [German] [ACD/IUPAC Name]
N-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-6-methylheptyl]-4-methylcyclohexanamine [ACD/IUPAC Name]
N-[3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-6-méthylheptyl]-4-méthylcyclohexanamine [French] [ACD/IUPAC Name]
1008064-36-5 [RN]
N-[3-(2,2-dimethyloxan-4-yl)-6-methylheptyl]-4-methylcyclohexan-1-amine

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 420.0±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 194.3±10.7 °C
    Index of Refraction: 1.481
    Molar Refractivity: 105.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.60
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 51.67
    ACD/KOC (pH 5.5): 77.16
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 66.42
    ACD/KOC (pH 7.4): 99.18
    Polar Surface Area: 21 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 33.2±5.0 dyne/cm
    Molar Volume: 369.6±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.9E-005 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):  0.02032
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.339E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -4.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2094
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2408  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0840
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9255
 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):  0.00387 Pa (2.9E-005 mm Hg)
  Log Koa (Koawin est  ): 12.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000776 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0273 
       Mackay model           :  0.0584 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9159 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.822E+004
      Log Koc:  4.451 

 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 = 3.866 (BCF = 7337)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1036  hours   (43.18 days)
    Half-Life from Model Lake : 1.146E+004  hours   (477.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0276          1.83         1000       
   Water     1.95            900          1000       
   Soil      28.3            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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