ChemSpider 2D Image | Ethyl 3-{[(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate | C15H18N4O5

Ethyl 3-{[(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID4455805

More details:

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

3-{[(4-Amino-2-oxydo-1,2,5-oxadiazol-3-yl)carbonyl]amino}-3-(4-méthylphényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]amino]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 3-{[(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoate [ACD/IUPAC Name]
Ethyl-3-{[(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)carbonyl]amino}-3-(4-methylphenyl)propanoat [German] [ACD/IUPAC Name]
3-[(4-Amino-2-oxy-furazan-3-carbonyl)-amino]-3-p-tolyl-propionic acid ethyl ester
Benzenepropanoic acid, β-[[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]amino]-4-methyl-, ethyl ester, N-oxide
ethyl 3-[(4-amino-2-hydroxy(1,2,5-oxadiazol-3-yl))carbonylamino]-3-(4-methylphenyl)propanoate

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

A3727/0157962 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.94
ACD/KOC (pH 5.5): 495.92
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.99
ACD/KOC (pH 7.4): 496.55
Polar Surface Area: 133 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 54.7±7.0 dyne/cm
Molar Volume: 237.1±7.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 4.02E-010 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):  70.6
       log Kow used: 2.38 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1910
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5858
 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):  5.36E-008 Pa (4.02E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7027 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.6
      Log Koc:  2.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.132 (BCF = 13.54)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.573E+010  hours   (2.739E+009 days)
    Half-Life from Model Lake :  7.17E+011  hours   (2.988E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000463        9.27         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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