ChemSpider 2D Image | 8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline | C14H10N4O

8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline

  • Molecular FormulaC14H10N4O
  • Average mass250.255 Da
  • Monoisotopic mass250.085464 Da
  • ChemSpider ID2114925

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

[1,2,5]Oxadiazolo[3,4-f]cinnoline, 4,5-dihydro-8-phenyl- [ACD/Index Name]
302788-80-3 [RN]
8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin [German] [ACD/IUPAC Name]
8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline [ACD/IUPAC Name]
8-Phényl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline [French] [ACD/IUPAC Name]
8-Phenyl-4,5-dihydro-2-oxa-1,3,6,7-tetraaza-cyclopenta[a]naphthalene
5-(methylsulfanylmethyl)-3-[(Z)-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one;Nifuratel
8,9-Dihydro-3-phenyl-1,2,5-oxadiazol[3,4-f]cinnoline
8,9-DIHYDRO-3-PHENYL-1,2,5-OXADIAZOLO[3,4-F]CINNOLINE
8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00318934 [DBID]
CBDivE_013722 [DBID]
Maybridge1_006776 [DBID]
MLS000038931 [DBID]
SMR000038095 [DBID]
ZINC00086511 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 510.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 277.0±24.6 °C
    Index of Refraction: 1.643
    Molar Refractivity: 67.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.71
    ACD/KOC (pH 5.5): 431.70
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.71
    ACD/KOC (pH 7.4): 431.70
    Polar Surface Area: 65 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 187.0±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-009  (Modified Grain method)
    Subcooled liquid VP: 4.81E-007 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):  10.39
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1192.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.890E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8658
   Biowin2 (Non-Linear Model)     :   0.9175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0945
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  6.41E-005 Pa (4.81E-007 mm Hg)
  Log Koa (Koawin est  ): 10.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.00804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5307 E-12 cm3/molecule-sec
      Half-Life =     1.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5012
      Log Koc:  3.700 

 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 = 1.325 (BCF = 21.13)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+006  hours   (1.21E+005 days)
    Half-Life from Model Lake : 3.167E+007  hours   (1.32E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00842         24.4         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.157           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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