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Search term: MF = 'C_{22}H_{17}N_{3}O_{3}'
ChemSpider 2D Image | MFCD00488878 | C22H17N3O3

MFCD00488878

  • Molecular FormulaC22H17N3O3
  • Average mass371.389 Da
  • Monoisotopic mass371.126984 Da
  • ChemSpider ID2081412

More details:

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

5-(3-nitrophenyl)-2-phenyl-1,10b-dihydrobenzo[e]pyrazolo[1,5-c][1,3]oxazine
5-(3-Nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5-(3-Nitrophenyl)-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-(3-Nitrophényl)-2-phényl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 1,10b-dihydro-5-(3-nitrophenyl)-2-phenyl- [ACD/Index Name]
MFCD00488878
256955-45-0 [RN]
4-(3-NITRO-PH)-2-PHENYL-1,9B-DIHYDRO-5-OXA-3,3A-DIAZA-CYCLOPENTA(A)NAPHTHALENE
5-(3-nitrophenyl)-2-phenyl-1,10b-dihydro-5h-benzo[e]pyrazolo[1,5-c][1,3]oxazine
5-(3-nitrophenyl)-2-phenyl-5,10b-dihydro-1H-benzo[e]pyrazolo[1,5-c][1,3]oxazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32006037 [DBID]
BAS 00889782 [DBID]
ChemDiv1_000232 [DBID]
EU-0067585 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 543.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.4±32.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 554.29
    ACD/KOC (pH 5.5): 3195.84
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 558.67
    ACD/KOC (pH 7.4): 3221.12
    Polar Surface Area: 71 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 271.4±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 1.55E-008 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):  0.02191
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5257
   Biowin2 (Non-Linear Model)     :   0.3260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.2855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2781
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2762
 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):  2.07E-006 Pa (1.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45 
       Octanol/air (Koa) model:  167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7406 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.435E+006
      Log Koc:  6.387 

 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 = 3.746 (BCF = 5578)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.322E+007  hours   (2.218E+006 days)
    Half-Life from Model Lake : 5.806E+008  hours   (2.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.004           1.65         1000       
   Water     3.2             1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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