ChemSpider 2D Image | 3-Cyclopropyl-N-{2-[(3,4-diethoxybenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide | C19H24N4O5

3-Cyclopropyl-N-{2-[(3,4-diethoxybenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC19H24N4O5
  • Average mass388.418 Da
  • Monoisotopic mass388.174683 Da
  • ChemSpider ID12558119

More details:






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

1,2,4-Oxadiazole-5-carboxamide, 3-cyclopropyl-N-[2-[(3,4-diethoxybenzoyl)amino]ethyl]- [ACD/Index Name]
3-Cyclopropyl-N-{2-[(3,4-diethoxybenzoyl)amino]ethyl}-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-Cyclopropyl-N-{2-[(3,4-diethoxybenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-Cyclopropyl-N-{2-[(3,4-diéthoxybenzoyl)amino]éthyl}-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
3-Cyclopropyl-[1,2,4]oxadiazole-5-carboxylic acid [2-(3,4-diethoxy-benzoylamino)-ethyl]-amide
3-cyclopropyl-N-(2-{[(3,4-diethoxyphenyl)carbonyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide
MFCD08094180
N-{2-[(3,4-diethoxyphenyl)carbonylamino]ethyl}(3-cyclopropyl(1,2,4-oxadiazol-5-yl))carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.25
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 90.25
Polar Surface Area: 116 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 309.3±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.68E-011 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):  51.46
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -15.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3014
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0413  (months      )
   Biowin4 (Primary Survey Model) :   3.7839  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4531
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6065
 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):  6.24E-009 Pa (4.68E-011 mm Hg)
  Log Koa (Koawin est  ): 17.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  481 
       Octanol/air (Koa) model:  5.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8390 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 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    :  921.6
      Log Koc:  2.965 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.965 (BCF = 9.215)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+013  hours   (3.082E+012 days)
    Half-Life from Model Lake : 8.069E+014  hours   (3.362E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       3.58e-006       4.77         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr




                    

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