ChemSpider 2D Image | 1-[1-(4-Benzyloxyphenyl)-2-dimethylaminoethyl]-cyclohexanol | C23H31NO2

1-[1-(4-Benzyloxyphenyl)-2-dimethylaminoethyl]-cyclohexanol

  • Molecular FormulaC23H31NO2
  • Average mass353.498 Da
  • Monoisotopic mass353.235474 Da
  • ChemSpider ID14750973

More details:

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

1-[1-(4-Benzyloxyphenyl)-2-dimethylaminoethyl]-cyclohexanol
1-[2-(Dimethylamino)-1-[4-(phenylmethoxy)phenyl]ethyl]cyclohexanol
1-{1-[4-(Benzyloxy)phenyl]-2-(dimethylamino)ethyl}cyclohexanol [ACD/IUPAC Name]
1-{1-[4-(Benzyloxy)phenyl]-2-(dimethylamino)ethyl}cyclohexanol [German] [ACD/IUPAC Name]
1-{1-[4-(Benzyloxy)phényl]-2-(diméthylamino)éthyl}cyclohexanol [French] [ACD/IUPAC Name]
93413-61-7 [RN]
Cyclohexanol, 1-[2-(dimethylamino)-1-[4-(phenylmethoxy)phenyl]ethyl]- [ACD/Index Name]
1-(1-(4-(Benzyloxy)phenyl)-2-(dimethylamino)ethyl)cyclohexanol
1-(1-(4-benzyloxyphenyl)-2-(dimethylamino)ethyl)cyclohexanol
1-[1-(4-Benzyloxyphenyl)-2-(dimethylamino)ethyl]cyclohexanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 493.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 252.5±25.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 1.22
    ACD/KOC (pH 5.5): 5.66
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 21.50
    ACD/KOC (pH 7.4): 99.60
    Polar Surface Area: 33 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 322.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 7.01E-009 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):  3.302
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   3.70E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5047
   Biowin2 (Non-Linear Model)     :   0.2087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8401  (months      )
   Biowin4 (Primary Survey Model) :   2.9097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0041
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8576
 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):  9.35E-007 Pa (7.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8112 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.89E+004
      Log Koc:  4.770 

 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 = 3.141 (BCF = 1384)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.975E+009  hours   (1.24E+008 days)
    Half-Life from Model Lake : 3.246E+010  hours   (1.352E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000218        1.86         1000       
   Water     6.21            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

    Click to predict properties on the Chemicalize site


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