ChemSpider 2D Image | 4-(2-Phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzonitrile | C23H17N3O

4-(2-Phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzonitrile

  • Molecular FormulaC23H17N3O
  • Average mass351.401 Da
  • Monoisotopic mass351.137177 Da
  • ChemSpider ID3578829

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

4-(2-Phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzonitril [German] [ACD/IUPAC Name]
4-(2-Phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzonitrile [ACD/IUPAC Name]
4-(2-Phényl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-(1,10b-dihydro-2-phenyl-5H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)- [ACD/Index Name]
314766-01-3 [RN]
4-(2-Phenyl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalen-4-yl)-benzonitrile
4-(2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzonitrile
4-(9-phenyl-6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-6-yl)benzenecarbonitrile
AC1N8XH5
AGN-PC-00HUK9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/37373001 [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: 548.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.4±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.30
    ACD/KOC (pH 5.5): 2562.19
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 411.14
    ACD/KOC (pH 7.4): 2586.31
    Polar Surface Area: 49 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 278.9±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-010  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  0.0658
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -8.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1472
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0406
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0622
 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):  3.48E-006 Pa (2.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1532 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.253E+006
      Log Koc:  6.098 

 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 = 3.538 (BCF = 3451)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+007  hours   (8.811E+005 days)
    Half-Life from Model Lake : 2.307E+008  hours   (9.612E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00938         1.64         1000       
   Water     5.87            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  37.5            8.1e+003     0          
     Persistence Time: 2.49e+003 hr

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