ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)cyclohexyl 4-morpholinylacetate | C16H29NO3

4-(2-Methyl-2-propanyl)cyclohexyl 4-morpholinylacetate

  • Molecular FormulaC16H29NO3
  • Average mass283.406 Da
  • Monoisotopic mass283.214752 Da
  • ChemSpider ID826070

More details:

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

4-(2-Methyl-2-propanyl)cyclohexyl 4-morpholinylacetate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexyl-4-morpholinylacetat [German] [ACD/IUPAC Name]
4-Morpholineacetic acid, 4-(1,1-dimethylethyl)cyclohexyl ester [ACD/Index Name]
4-Morpholinylacétate de 4-(2-méthyl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
Morpholin-4-yl-acetic acid 4-tert-butyl-cyclohexyl ester
4-TERT-BUTYLCYCLOHEXYL 2-(MORPHOLIN-4-YL)ACETATE

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

Enamine_003711 [DBID]
MLS000556251 [DBID]
SMR000147568 [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: 365.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.8±23.7 °C
Index of Refraction: 1.496
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 442.46
ACD/KOC (pH 5.5): 2584.14
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.60
ACD/KOC (pH 7.4): 3110.56
Polar Surface Area: 39 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 272.3±5.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000214 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):  265.9
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5425 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 :   6.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.530E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -5.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0502
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2375  (months      )
   Biowin4 (Primary Survey Model) :   3.2166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4303
   Biowin6 (MITI Non-Linear Model):   0.1629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7523
 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):  0.0285 Pa (0.000214 mm Hg)
  Log Koa (Koawin est  ): 8.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00378 
       Mackay model           :  0.00834 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.9719 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503
      Log Koc:  2.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      56.025  days   
  Kb Half-Life at pH 7:       1.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.796 (BCF = 62.54)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+004  hours   (612.1 days)
    Half-Life from Model Lake : 1.604E+005  hours   (6684 days)

 Removal In Wastewater Treatment:
    Total removal:               8.34  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.043           1.63         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.654           1.3e+004     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement