ChemSpider 2D Image | 2-(Dicyclohexylmethoxy)-N,N-dimethylethanamine | C17H33NO

2-(Dicyclohexylmethoxy)-N,N-dimethylethanamine

  • Molecular FormulaC17H33NO
  • Average mass267.450 Da
  • Monoisotopic mass267.256226 Da
  • ChemSpider ID739055

More details:






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

2-(Dicyclohexylmethoxy)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(Dicyclohexylmethoxy)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(Dicyclohexylméthoxy)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-(dicyclohexylmethoxy)-N,N-dimethyl- [ACD/Index Name]
99916-58-2 [RN]
AC1LHYBW
AGN-PC-0JWXHZ
CHEMBL1621517
MolPort-002-821-621
N-[2-(dicyclohexylmethoxy)ethyl]-N,N-dimethylamine

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

AM-814/41092129 [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: 351.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.7±3.0 kJ/mol
    Flash Point: 103.9±22.7 °C
    Index of Refraction: 1.488
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 8.84
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 60.59
    ACD/KOC (pH 7.4): 256.68
    Polar Surface Area: 12 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 284.2±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) =  5.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  325.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  69.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000195  (Modified Grain method)
        Subcooled liquid VP: 0.000511 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):  6.808
           log Kow used: 5.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  201.79 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.31E-006  atm-m3/mole
       Group Method:   4.66E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.008E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.21  (KowWin est)
      Log Kaw used:  -3.869  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.079
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0676
       Biowin2 (Non-Linear Model)     :   0.0016
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1641  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1042
       Biowin6 (MITI Non-Linear Model):   0.0378
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8903
     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):  0.0681 Pa (0.000511 mm Hg)
      Log Koa (Koawin est  ): 9.079
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.4E-005 
           Octanol/air (Koa) model:  0.000294 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00159 
           Mackay model           :  0.00351 
           Octanol/air (Koa) model:  0.023 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 145.1934 E-12 cm3/molecule-sec
          Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.884 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8242
          Log Koc:  3.916 
    
     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 = 3.313 (BCF = 2057)
           log Kow used: 5.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       2056  hours   (85.68 days)
        Half-Life from Model Lake : 2.257E+004  hours   (940.4 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.34  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    82.62  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       0.0515          1.77         1000       
       Water     9.78            900          1000       
       Soil      55.2            1.8e+003     1000       
       Sediment  35              8.1e+003     0          
         Persistence Time: 1.59e+003 hr
    
    
    
    
                        

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