ChemSpider 2D Image | PRE-084 | C19H27NO3

PRE-084

  • Molecular FormulaC19H27NO3
  • Average mass317.423 Da
  • Monoisotopic mass317.199097 Da
  • ChemSpider ID112335

More details:

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

138847-85-5 [RN]
1-Phénylcyclohexanecarboxylate de 2-(4-morpholinyl)éthyle [French] [ACD/IUPAC Name]
2-(4-Morpholinyl)ethyl 1-phenylcyclohexanecarboxylate [ACD/IUPAC Name]
2-(4-Morpholinyl)ethyl-1-phenylcyclohexancarboxylat [German] [ACD/IUPAC Name]
2-(morpholin-4-yl)ethyl 1-phenylcyclohexanecarboxylate
Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester [ACD/Index Name]
1-phenyl-1-cyclohexanecarboxylic acid 2-(4-morpholinyl)ethyl ester
1-Phenyl-cyclohexanecarboxylic acid 2-morpholin-4-yl-ethyl ester
2-(4-morpholino)ethyl-1-phenylcyclohexane-1-carboxylate
2-(MORPHOLIN-4-YL)ETHYL 1-PHENYLCYCLOHEXANE-1-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PRE-084 [DBID] [Wiki]
Lopac-P-2607 [DBID]
NCGC00015808-01 [DBID]
NCGC00024669-01 [DBID]
PRE 084 [DBID]
Tocris-0589 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 446.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.9±27.3 °C
    Index of Refraction: 1.532
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 56.07
    ACD/KOC (pH 5.5): 416.90
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 219.84
    ACD/KOC (pH 7.4): 1634.52
    Polar Surface Area: 39 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 287.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-007  (Modified Grain method)
    Subcooled liquid VP: 8.6E-006 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):  79.51
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.62 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 :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1621
   Biowin2 (Non-Linear Model)     :   0.0476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1843  (months      )
   Biowin4 (Primary Survey Model) :   3.1724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4132
   Biowin6 (MITI Non-Linear Model):   0.2402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9455
 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):  0.00115 Pa (8.6E-006 mm Hg)
  Log Koa (Koawin est  ): 11.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0863 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7021 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4921
      Log Koc:  3.692 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.517E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.448  years  
  Kb Half-Life at pH 7:      14.481  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.090 (BCF = 123)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.992E+006  hours   (3.747E+005 days)
    Half-Life from Model Lake :  9.81E+007  hours   (4.088E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.000609        1.56         1000       
   Water     9.07            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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