ChemSpider 2D Image | 4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl 4-methylbenzoate | C24H31NO3

4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl 4-methylbenzoate

  • Molecular FormulaC24H31NO3
  • Average mass381.508 Da
  • Monoisotopic mass381.230408 Da
  • ChemSpider ID13114670

More details:

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

4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl 4-methylbenzoate [ACD/IUPAC Name]
4-[2-(Dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de 4-[2-(diméthylamino)-1-(1-hydroxycyclohexyl)éthyl]phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl ester [ACD/Index Name]
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate
916918-80-4 [RN]
Ansofaxine
Toludesvenlafaxine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 272.1±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 112.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 6.07
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 28.60
ACD/KOC (pH 7.4): 132.84
Polar Surface Area: 50 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 337.4±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-011  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  3.234
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -10.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4602
   Biowin2 (Non-Linear Model)     :   0.2458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8797  (months      )
   Biowin4 (Primary Survey Model) :   2.9478  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1500
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3509
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 15.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5654 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.405E+004
      Log Koc:  4.532 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.346E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.578  days   
  Kb Half-Life at pH 7:       1.631  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.995 (BCF = 988.9)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+009  hours   (5.248E+007 days)
    Half-Life from Model Lake : 1.374E+010  hours   (5.725E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.00339         2.34         1000       
   Water     7.08            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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