ChemSpider 2D Image | MFCD00451125 | C14H10N2O2

MFCD00451125

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID212463

More details:






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

1,2,5-Oxadiazole, 3,4-diphenyl-, 2-oxide [ACD/Index Name]
2-Oxyde de 3,4-diphényl-1,2,5-oxadiazole [French] [ACD/IUPAC Name]
3,4-Diphenyl-1,2,5-oxadiazol-2-oxid [German] [ACD/IUPAC Name]
3,4-Diphenyl-1,2,5-oxadiazole 2-oxide [ACD/IUPAC Name]
3,4-Diphenyl-furazan 2-oxide
diphenylfurazan n-oxide
Furazan, diphenyl-, 2-oxide
MFCD00451125
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
2-oxido-3,4-diphenyl-1,2,5-oxadiazol-2-ium
More...

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

AIDS124799 [DBID]
AIDS-124799 [DBID]
BAS 00462355 [DBID]
CBDivE_005725 [DBID]
EU-0033409 [DBID]
NSC 52230 [DBID]
NSC52230 [DBID]
NSC54398 [DBID]
ZINC02819563 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 181.3±28.7 °C
Index of Refraction: 1.635
Molar Refractivity: 68.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 78.49
ACD/KOC (pH 5.5): 790.42
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.53
ACD/KOC (pH 7.4): 790.84
Polar Surface Area: 51 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 191.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  16.35
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1538.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.049E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0825
   Biowin6 (MITI Non-Linear Model):   0.0399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9147 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.342E+004
      Log Koc:  4.370 

 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 = 2.203 (BCF = 159.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.125E+006  hours   (4.688E+004 days)
    Half-Life from Model Lake : 1.228E+007  hours   (5.115E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.011           23.5         1000       
   Water     11.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.55            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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