ChemSpider 2D Image | MFCD00102581 | C15H11NO

MFCD00102581

  • Molecular FormulaC15H11NO
  • Average mass221.254 Da
  • Monoisotopic mass221.084061 Da
  • ChemSpider ID120986

More details:






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

2039-49-8 [RN]
3,5-Diphenyl-1,2-oxazol [German] [ACD/IUPAC Name]
3,5-Diphenyl-1,2-oxazole [ACD/IUPAC Name]
3,5-Diphényl-1,2-oxazole [French] [ACD/IUPAC Name]
3,5-DIPHENYL-ISOXAZOLE
Isoxazole, 3,5-diphenyl- [ACD/Index Name]
MFCD00102581
"3,5-DIPHENYL-1,2-OXAZOLE"|"3,5-DIPHENYL-1,2-OXAZOLE"
3, 5-Diphenylisoxazole
3,5-diphenylisoxazole

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

BAS 00122270 [DBID]
CBDivE_000727 [DBID]
Maybridge1_002053 [DBID]
NSC5565 [DBID]
ZINC00041714 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 162.3±6.9 °C
Index of Refraction: 1.586
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1091.39
ACD/KOC (pH 5.5): 5202.19
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1091.39
ACD/KOC (pH 7.4): 5202.19
Polar Surface Area: 26 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 196.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-006  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  21.57
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.276E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -4.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8984
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7542  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1443
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2227
 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):  0.00647 Pa (4.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000464 
       Octanol/air (Koa) model:  9.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0165 
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.00785 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2385 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 2.182 (BCF = 152)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2609  hours   (108.7 days)
    Half-Life from Model Lake : 2.859E+004  hours   (1191 days)

 Removal In Wastewater Treatment:
    Total removal:              19.75  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           7.5          1000       
   Water     23.3            360          1000       
   Soil      74.4            720          1000       
   Sediment  1.7             3.24e+003    0          
     Persistence Time: 494 hr




                    

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