ChemSpider 2D Image | Cyclazodone | C12H12N2O2

Cyclazodone

  • Molecular FormulaC12H12N2O2
  • Average mass216.236 Da
  • Monoisotopic mass216.089874 Da
  • ChemSpider ID24875

More details:






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

14461-91-7 [RN]
2-(Cyclopropylamino)-5-phenyl-1,3-oxazol-4(5H)-on [German] [ACD/IUPAC Name]
2-(Cyclopropylamino)-5-phenyl-1,3-oxazol-4(5H)-one [ACD/IUPAC Name]
2-(Cyclopropylamino)-5-phényl-1,3-oxazol-4(5H)-one [French] [ACD/IUPAC Name]
2-(Cyclopropylamino)-5-phenyl-4(5H)-oxazolone
4(5H)-Oxazolone, 2-(cyclopropylamino)-5-phenyl- [ACD/Index Name]
Ciclazodona [Spanish] [INN]
Cyclazodone [INN] [Wiki]
Cyclazodone, (R)-
More...

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

O8U55ZRL9K [DBID]
UNII:O8U55ZRL9K [DBID]
3042HE9HE8 [DBID]
5B9HS7483K [DBID]
BRN 3959190 [DBID]
LD 3695 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 156.3±28.7 °C
Index of Refraction: 1.688
Molar Refractivity: 58.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.51
ACD/KOC (pH 5.5): 117.96
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.52
ACD/KOC (pH 7.4): 118.17
Polar Surface Area: 51 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 153.4±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.17E-005 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):  1.783e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1521e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7727
   Biowin2 (Non-Linear Model)     :   0.8503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1521
   Biowin6 (MITI Non-Linear Model):   0.0751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4096
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9087 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.4
      Log Koc:  2.574 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+008  hours   (1.286E+007 days)
    Half-Life from Model Lake : 3.366E+009  hours   (1.403E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.92e-005       3.47         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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