ChemSpider 2D Image | 3-Cyclohexylpropyl 4-morpholinylacetate | C15H27NO3

3-Cyclohexylpropyl 4-morpholinylacetate

  • Molecular FormulaC15H27NO3
  • Average mass269.380 Da
  • Monoisotopic mass269.199097 Da
  • ChemSpider ID572428

More details:

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

3-Cyclohexylpropyl 4-morpholinylacetate [ACD/IUPAC Name]
3-cyclohexylpropyl morpholin-4-ylacetate
3-Cyclohexylpropyl-4-morpholinylacetat [German] [ACD/IUPAC Name]
4-Morpholineacetic acid, 3-cyclohexylpropyl ester [ACD/Index Name]
4-Morpholinylacétate de 3-cyclohexylpropyle [French] [ACD/IUPAC Name]
351335-85-8 [RN]
3-cyclohexylpropyl 2-morpholin-4-ylacetate
3-cyclohexylpropyl 2-morpholinoacetate
Morpholin-4-yl-acetic acid 3-cyclohexyl-propyl ester

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

ChemDiv2_000478 [DBID]
EU-0041342 [DBID]
MLS000039820 [DBID]
SMR000034321 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 366.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 175.7±23.7 °C
    Index of Refraction: 1.480
    Molar Refractivity: 74.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 177.95
    ACD/KOC (pH 5.5): 1338.61
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 218.52
    ACD/KOC (pH 7.4): 1643.82
    Polar Surface Area: 39 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 261.6±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  584.1
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6920.6 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 :   5.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -5.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2409
   Biowin2 (Non-Linear Model)     :   0.0840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5587
   Biowin6 (MITI Non-Linear Model):   0.4913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2609
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 8.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.00819 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.8513 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.2
      Log Koc:  2.646 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.872E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.466  days   
  Kb Half-Life at pH 7:     164.658  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.560 (BCF = 36.32)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.899E+004  hours   (791.4 days)
    Half-Life from Model Lake : 2.073E+005  hours   (8639 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0632          1.62         1000       
   Water     18.8            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.375           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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