Found 1231 results

Search term: MF = 'C_{15}H_{10}ClNO'
ChemSpider 2D Image | MFCD00624218 | C15H10ClNO

MFCD00624218

  • Molecular FormulaC15H10ClNO
  • Average mass255.699 Da
  • Monoisotopic mass255.045090 Da
  • ChemSpider ID109113

More details:

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

29431-45-6 [RN]
4-Chlor-2,5-diphenyl-1,3-oxazol [German] [ACD/IUPAC Name]
4-Chloro-2,5-diphenyl-1,3-oxazole [ACD/IUPAC Name]
4-Chloro-2,5-diphényl-1,3-oxazole [French] [ACD/IUPAC Name]
4-chloro-2,5-diphenyl-1,3-oxazole|4-CHLORO-2,5-DIPHENYL-OXAZOLE
4-chloro-2,5-diphenyloxazole
4-Chloro-2,5-diphenyl-oxazole
MFCD00624218
Oxazole, 4-chloro-2,5-diphenyl- [ACD/Index Name]
30198-05-1 [RN]
More...

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

AG-690/33041063 [DBID]
BAS 00103188 [DBID]
ZINC00365141 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 397.5±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 194.2±25.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 70.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1653.23
    ACD/KOC (pH 5.5): 7002.95
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1653.23
    ACD/KOC (pH 7.4): 7002.96
    Polar Surface Area: 26 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 208.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  3.941
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -5.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6996
   Biowin2 (Non-Linear Model)     :   0.7232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0398
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0841
 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):  0.00229 Pa (1.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.0048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0451 
       Mackay model           :  0.0947 
       Octanol/air (Koa) model:  0.277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0915 E-12 cm3/molecule-sec
      Half-Life =     0.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.116E+005
      Log Koc:  5.326 

 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 = 2.678 (BCF = 476.5)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+004  hours   (1271 days)
    Half-Life from Model Lake : 3.328E+005  hours   (1.387E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.157           18.2         1000       
   Water     11.7            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  6.84            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement