ChemSpider 2D Image | 5-[(Phenylcarbamoyl)amino]-3-[(2R)-1-phenyl-2-propanyl]-1,2,3-oxadiazol-3-ium | C18H19N4O2

5-[(Phenylcarbamoyl)amino]-3-[(2R)-1-phenyl-2-propanyl]-1,2,3-oxadiazol-3-ium

  • Molecular FormulaC18H19N4O2
  • Average mass323.368 Da
  • Monoisotopic mass323.150238 Da
  • ChemSpider ID5473778

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,2,3-Oxadiazolium, 3-[(1R)-1-methyl-2-phenylethyl]-5-[[(phenylamino)carbonyl]amino]- [ACD/Index Name]
5-[(Phenylcarbamoyl)amino]-3-[(2R)-1-phenyl-2-propanyl]-1,2,3-oxadiazol-3-ium [ACD/IUPAC Name]
5-[(Phenylcarbamoyl)amino]-3-[(2R)-1-phenyl-2-propanyl]-1,2,3-oxadiazol-3-ium [German] [ACD/IUPAC Name]
5-[(Phénylcarbamoyl)amino]-3-[(2R)-1-phényl-2-propanyl]-1,2,3-oxadiazol-3-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 71 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-010  (Modified Grain method)
    Subcooled liquid VP: 1.88E-008 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):  4.507
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9044
   Biowin2 (Non-Linear Model)     :   0.9303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2655
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1445
 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):  2.51E-006 Pa (1.88E-008 mm Hg)
  Log Koa (Koawin est  ): 14.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  30.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.7158 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.521E+004
      Log Koc:  4.182 

 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 = 2.273 (BCF = 187.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.312E+008  hours   (3.046E+007 days)
    Half-Life from Model Lake : 7.976E+009  hours   (3.323E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000706        1.85         1000       
   Water     11.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.9             8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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