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Search term: MF = 'C_{12}H_{7}ClN_{2}O_{2}'
ChemSpider 2D Image | 6-Chloro-3-phenyl[1,3]oxazolo[4,5-b]pyridin-2(3H)-one | C12H7ClN2O2

6-Chloro-3-phenyl[1,3]oxazolo[4,5-b]pyridin-2(3H)-one

  • Molecular FormulaC12H7ClN2O2
  • Average mass246.649 Da
  • Monoisotopic mass246.019608 Da
  • ChemSpider ID282324

More details:

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

6-Chlor-3-phenyl[1,3]oxazolo[4,5-b]pyridin-2(3H)-on [German] [ACD/IUPAC Name]
6-Chloro-3-phenyl[1,3]oxazolo[4,5-b]pyridin-2(3H)-one [ACD/IUPAC Name]
6-Chloro-3-phényl[1,3]oxazolo[4,5-b]pyridin-2(3H)-one [French] [ACD/IUPAC Name]
Oxazolo[4,5-b]pyridin-2(3H)-one, 6-chloro-3-phenyl- [ACD/Index Name]
92755-15-2 [RN]

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

NSC259939 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 391.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.5±30.7 °C
Index of Refraction: 1.666
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.59
ACD/KOC (pH 5.5): 896.61
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.59
ACD/KOC (pH 7.4): 896.66
Polar Surface Area: 42 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 166.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  28.06
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.026 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.588E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -2.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.6135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0043
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5284
 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):  0.00189 Pa (1.42E-005 mm Hg)
  Log Koa (Koawin est  ): 6.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  3.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0541 
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  3.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2041 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.646 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.752895 E-17 cm3/molecule-sec
      Half-Life =     1.522 Days (at 7E11 mol/cm3)
      Half-Life =     36.531 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  739.8
      Log Koc:  2.869 

 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 = 1.955 (BCF = 90.1)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.24  hours
    Half-Life from Model Lake :      385.2  hours   (16.05 days)

 Removal In Wastewater Treatment:
    Total removal:              13.81  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.64  percent
    Total to Air:                2.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           6.08         1000       
   Water     15.7            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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