ChemSpider 2D Image | 1-Cyclohexyl-3-(dimethylamino)-1-[4-(pentyloxy)phenyl]-1-propanol | C22H37NO2

1-Cyclohexyl-3-(dimethylamino)-1-[4-(pentyloxy)phenyl]-1-propanol

  • Molecular FormulaC22H37NO2
  • Average mass347.535 Da
  • Monoisotopic mass347.282440 Da
  • ChemSpider ID3030893

More details:

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

1-Cyclohexyl-3-(dimethylamino)-1-[4-(pentyloxy)phenyl]-1-propanol [ACD/IUPAC Name]
1-Cyclohexyl-3-(dimethylamino)-1-[4-(pentyloxy)phenyl]-1-propanol [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-(diméthylamino)-1-[4-(pentyloxy)phényl]-1-propanol [French] [ACD/IUPAC Name]
1-cyclohexyl-3-(dimethylamino)-1-[4-(pentyloxy)phenyl]propan-1-ol
Benzenemethanol, α-cyclohexyl-α-[2-(dimethylamino)ethyl]-4-(pentyloxy)- [ACD/Index Name]
1-cyclohexyl-3-(dimethylamino)-1-(4-pentoxyphenyl)propan-1-ol
1-Cyclohexyl-3-dimethylamino-1-(4-pentyloxy-phenyl)-propan-1-ol
24263-41-0 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 474.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 240.9±27.3 °C
    Index of Refraction: 1.521
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 3.40
    ACD/KOC (pH 5.5): 11.50
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 42.17
    ACD/KOC (pH 7.4): 142.62
    Polar Surface Area: 33 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 346.4±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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.79E-008 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):  0.5323
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -8.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4332
   Biowin2 (Non-Linear Model)     :   0.1442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2044  (months      )
   Biowin4 (Primary Survey Model) :   3.2511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2979
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7378
 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):  5.05E-006 Pa (3.79E-008 mm Hg)
  Log Koa (Koawin est  ): 14.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.4930 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+004
      Log Koc:  4.500 

 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 = 3.888 (BCF = 7730)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+007  hours   (5.395E+005 days)
    Half-Life from Model Lake : 1.412E+008  hours   (5.885E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.00471         1.81         1000       
   Water     2.63            1.44e+003    1000       
   Soil      48.2            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 4.77e+003 hr

    Click to predict properties on the Chemicalize site


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