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ChemSpider 2D Image | Methyl 4-Morpholinobenzoate | C12H15NO3

Methyl 4-Morpholinobenzoate

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID4350437

More details:

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

23676-05-3 [RN]
4-(4-Morpholinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-morpholinyl)-, methyl ester [ACD/Index Name]
Methyl 4-(4-morpholinyl)benzoate [ACD/IUPAC Name]
Methyl 4-morpholin-4-yl-benzoate
Methyl 4-Morpholinobenzoate
Methyl-4-(4-morpholinyl)benzoat [German] [ACD/IUPAC Name]
[23676-05-3] [RN]
4-(4-morpholinyl)Benzoic acid Methyl ester
4-(N-Morpholino)-benzene methylcarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04052140 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.7±26.5 °C
    Index of Refraction: 1.540
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.94
    ACD/KOC (pH 5.5): 229.40
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.96
    ACD/KOC (pH 7.4): 229.68
    Polar Surface Area: 39 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 190.6±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.000795 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):  645.5
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7468.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.487E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2638
   Biowin2 (Non-Linear Model)     :   0.1537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4265
   Biowin6 (MITI Non-Linear Model):   0.2857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2655
 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):  0.106 Pa (0.000795 mm Hg)
  Log Koa (Koawin est  ): 8.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1213 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.03
      Log Koc:  1.177 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.082E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.127  years  
  Kb Half-Life at pH 7:      71.268  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.851 (BCF = 7.096)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+005  hours   (9600 days)
    Half-Life from Model Lake : 2.514E+006  hours   (1.047E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0278          2.1          1000       
   Water     24.6            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.096           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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