ChemSpider 2D Image | 1-(4-Morpholinyl)-2-propanyl 4-(2-methyl-2-propanyl)benzoate | C18H27NO3

1-(4-Morpholinyl)-2-propanyl 4-(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID2403373

More details:






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

1-(4-Morpholinyl)-2-propanyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-propanyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)benzoate de 1-(4-morpholinyl)-2-propanyle [French] [ACD/IUPAC Name]
4-tert-Butyl-benzoic acid 1-methyl-2-morpholin-4-yl-ethyl ester
Benzoic acid, 4-(1,1-dimethylethyl)-, 1-methyl-2-(4-morpholinyl)ethyl ester [ACD/Index Name]
1-(morpholin-4-yl)propan-2-yl 4-tert-butylbenzoate
1-methyl-2-morpholin-4-ylethyl 4-tert-butylbenzoate

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

AO-365/41272961 [DBID]
BAS 04944745 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 415.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.9±27.3 °C
Index of Refraction: 1.510
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 92.36
ACD/KOC (pH 5.5): 539.75
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 502.52
ACD/KOC (pH 7.4): 2936.72
Polar Surface Area: 39 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 292.0±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-006  (Modified Grain method)
    Subcooled liquid VP: 4.37E-005 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):  127.6
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  997.54 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 :   5.37E-010  atm-m3/mole
   Group Method:   8.10E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0398
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1889  (months      )
   Biowin4 (Primary Survey Model) :   3.1849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2437
   Biowin6 (MITI Non-Linear Model):   0.0718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9783
 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):  0.00583 Pa (4.37E-005 mm Hg)
  Log Koa (Koawin est  ): 11.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000515 
       Octanol/air (Koa) model:  0.033 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  0.725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.9060 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1534
      Log Koc:  3.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.374E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.598  years  
  Kb Half-Life at pH 7:      15.984  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.969 (BCF = 93.02)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.263E+008  hours   (5.263E+006 days)
    Half-Life from Model Lake : 1.378E+009  hours   (5.742E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       3.99e-005       1.61         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.739           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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