ChemSpider 2D Image | 2-({2,2-Dimethyl-3-[(3E)-3-(5-oxo-2(5H)-pyridinylidene)-2,3-dihydro-1,2,4-oxadiazol-5-yl]propanoyl}amino)-1-cyclohexene-1-carboxylic acid | C19H22N4O5

2-({2,2-Dimethyl-3-[(3E)-3-(5-oxo-2(5H)-pyridinylidene)-2,3-dihydro-1,2,4-oxadiazol-5-yl]propanoyl}amino)-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC19H22N4O5
  • Average mass386.402 Da
  • Monoisotopic mass386.159027 Da
  • ChemSpider ID13118369

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Cyclohexene-1-carboxylic acid, 2-[[3-[(3E)-2,3-dihydro-3-(5-oxo-2(5H)-pyridinylidene)-1,2,4-oxadiazol-5-yl]-2,2-dimethyl-1-oxopropyl]amino]- [ACD/Index Name]
2-({2,2-Dimethyl-3-[(3E)-3-(5-oxo-2(5H)-pyridinyliden)-2,3-dihydro-1,2,4-oxadiazol-5-yl]propanoyl}amino)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
2-({2,2-Dimethyl-3-[(3E)-3-(5-oxo-2(5H)-pyridinylidene)-2,3-dihydro-1,2,4-oxadiazol-5-yl]propanoyl}amino)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 2-({2,2-diméthyl-3-[(3E)-3-(5-oxo-2(5H)-pyridinylidène)-2,3-dihydro-1,2,4-oxadiazol-5-yl]propanoyl}amino)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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: 1.657
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): -0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.04
ACD/LogD (pH 7.4): -1.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 129 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 270.9±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-014  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  30.65
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2942.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.017E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -16.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.2108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2097
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9919
 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):  2.72E-009 Pa (2.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  1.7E+006 
   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 = 197.6839 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.534996 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.431 Min
   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    :  2739
      Log Koc:  3.438 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+015  hours   (4.928E+013 days)
    Half-Life from Model Lake :  1.29E+016  hours   (5.377E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       6.67e-007       0.248        1000       
   Water     16.6            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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