ChemSpider 2D Image | MFCD00518944 | C23H20N2O

MFCD00518944

  • Molecular FormulaC23H20N2O
  • Average mass340.418 Da
  • Monoisotopic mass340.157562 Da
  • ChemSpider ID2375339

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

2-(4-Methylphenyl)-5-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-5-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
2-(4-Méthylphényl)-5-phényl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
4-Phenyl-2-p-tolyl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 1,10b-dihydro-2-(4-methylphenyl)-5-phenyl- [ACD/Index Name]
MFCD00518944
2-(4-methylphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
332060-98-7 [RN]
4-(4-methylphenyl)-7-phenyl-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(13),4,9,11-tetraene
4-PHENYL-2-P-TOLYL-1,9B-DIHYDRO-5-OXA-3,3A-DIAZA-CYCLOPENTA(A)NAPHTHALENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12409338 [DBID]
BAS 00889904 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.7±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 104.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1403.94
    ACD/KOC (pH 5.5): 6124.49
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1489.54
    ACD/KOC (pH 7.4): 6497.89
    Polar Surface Area: 25 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 281.3±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.01973
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -6.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9001
   Biowin2 (Non-Linear Model)     :   0.9426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0431
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4339
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  3.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9091 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.42E+006
      Log Koc:  6.534 

 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 = 4.308 (BCF = 2.033e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+005  hours   (7590 days)
    Half-Life from Model Lake : 1.987E+006  hours   (8.281E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0209          1.59         1000       
   Water     2.57            900          1000       
   Soil      33.2            1.8e+003     1000       
   Sediment  64.2            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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