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Search term: MF = 'C_{11}H_{12}N_{2}O_{5}'
ChemSpider 2D Image | 4-Nitrophenyl 4-morpholinecarboxylate | C11H12N2O5

4-Nitrophenyl 4-morpholinecarboxylate

  • Molecular FormulaC11H12N2O5
  • Average mass252.223 Da
  • Monoisotopic mass252.074615 Da
  • ChemSpider ID642797

More details:

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

17376-42-0 [RN]
4-Morpholinecarboxylate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-nitrophenyl ester [ACD/Index Name]
4-Nitrophenyl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-nitrophenyl morpholine-4-carboxylate
4-Nitrophenyl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
Morpholine-4-carboxylic acid 4-nitro-phenyl ester
MFCD01975506 [MDL number]

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

AIDS211138 [DBID]
AIDS-211138 [DBID]
BAS 01860638 [DBID]
ZINC00152075 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 417.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.5±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.56
ACD/KOC (pH 5.5): 200.63
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.56
ACD/KOC (pH 7.4): 200.63
Polar Surface Area: 85 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 183.5±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-006  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  1278
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7427.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0546
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1561
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4970
 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):  0.00853 Pa (6.4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000352 
       Octanol/air (Koa) model:  0.0321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.72 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0019 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.945 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.13
      Log Koc:  1.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.469E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.915E+007  years  
  Kb Half-Life at pH 7: 4.915E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.080 (BCF = 1.202)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.868E+008  hours   (2.028E+007 days)
    Half-Life from Model Lake : 5.311E+009  hours   (2.213E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.5e-005        3.89         1000       
   Water     40.5            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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