ChemSpider 2D Image | methyl 3-(2,6-dimethylmorpholine-4-carbonyl)-5-nitrobenzoate | C15H18N2O6

methyl 3-(2,6-dimethylmorpholine-4-carbonyl)-5-nitrobenzoate

  • Molecular FormulaC15H18N2O6
  • Average mass322.313 Da
  • Monoisotopic mass322.116486 Da
  • ChemSpider ID2140937

More details:

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

3-[(2,6-Diméthyl-4-morpholinyl)carbonyl]-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2,6-dimethyl-4-morpholinyl)carbonyl]-5-nitro-, methyl ester [ACD/Index Name]
methyl 3-(2,6-dimethylmorpholine-4-carbonyl)-5-nitrobenzoate
Methyl 3-[(2,6-dimethyl-4-morpholinyl)carbonyl]-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-[(2,6-dimethyl-4-morpholinyl)carbonyl]-5-nitrobenzoat [German] [ACD/IUPAC Name]
3-(2,6-Dimethyl-morpholine-4-carbonyl)-5-nitro-benzoic acid methyl ester
5735-73-9 [RN]
methyl 3-[(2,6-dimethylmorpholin-4-yl)carbonyl]-5-nitrobenzoate
ST042058

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

BIM-0000696.P001 [DBID]
CBMicro_000729 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.6±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.02
ACD/KOC (pH 5.5): 168.05
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.02
ACD/KOC (pH 7.4): 168.05
Polar Surface Area: 102 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 255.3±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-008  (Modified Grain method)
    Subcooled liquid VP: 6.93E-007 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):  723.2
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.327E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -12.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3260
   Biowin2 (Non-Linear Model)     :   0.3240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1277
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7174
 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):  9.24E-005 Pa (6.93E-007 mm Hg)
  Log Koa (Koawin est  ): 13.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  12.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.54 
       Mackay model           :  0.722 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1000 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.35
      Log Koc:  1.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.777E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.032  days   
  Kb Half-Life at pH 7:      10.315  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+011  hours   (1.335E+010 days)
    Half-Life from Model Lake : 3.496E+012  hours   (1.457E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.13e-007       4.74         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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