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Search term: DPFZVPUIRPFXCQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(4-Morpholinyl)-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate | C9H12N4O5

2-(4-Morpholinyl)-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate

  • Molecular FormulaC9H12N4O5
  • Average mass256.215 Da
  • Monoisotopic mass256.080780 Da
  • ChemSpider ID566328

More details:

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

1,2,5-Oxadiazole-3-carboxylic acid, 4-amino-, 2-(4-morpholinyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-Morpholinyl)-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate [ACD/IUPAC Name]
2-(4-Morpholinyl)-2-oxoethyl-4-amino-1,2,5-oxadiazol-3-carboxylat [German] [ACD/IUPAC Name]
2-(morpholin-4-yl)-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
312277-99-9 [RN]
4-Amino-1,2,5-oxadiazole-3-carboxylate de 2-(4-morpholinyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
[312277-99-9] [RN]
2-morpholin-4-yl-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
2-morpholino-2-oxoethyl 4-amino-1,2,5-oxadiazole-3-carboxylate
4-aminofurazan-3-carboxylic acid (2-keto-2-morpholino-ethyl) ester
More...

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

BAS 01171229 [DBID]
MFCD00715168 [DBID]
MLS000068291 [DBID]
SMR000010122 [DBID]
TimTec1_004420 [DBID]
ZINC00051840 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 533.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.4±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.24
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.24
Polar Surface Area: 121 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 173.6±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 6.24E-006 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):  8743
       log Kow used: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.982E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -15.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4288
   Biowin2 (Non-Linear Model)     :   0.6910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3924
   Biowin6 (MITI Non-Linear Model):   0.1829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5491
 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):  0.000832 Pa (6.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  33.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9422 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.125E+013  hours   (2.552E+012 days)
    Half-Life from Model Lake : 6.682E+014  hours   (2.784E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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-010        4.21         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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