ChemSpider 2D Image | MFCD02674962 | C27H22N2O

MFCD02674962

  • Molecular FormulaC27H22N2O
  • Average mass390.476 Da
  • Monoisotopic mass390.173218 Da
  • ChemSpider ID4173260

More details:

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

303060-03-9 [RN]
5-(4-Methylphenyl)-2-(2-naphthyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5-(4-Methylphenyl)-2-(2-naphthyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-(4-Méthylphényl)-2-(2-naphtyl)-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-(4-methylphenyl)-2-(2-naphthalenyl)- [ACD/Index Name]
MFCD02674962
2-(Naphthalen-2-yl)-5-(p-tolyl)-5,10b-dihydro-1H-benzo[e]pyrazolo[1,5-c][1,3]oxazine
2-Naphthalen-2-yl-4-p-tolyl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
5-(4-METHYLPHENYL)-2-(2-NAPHTHYL)-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZINE
5-(4-methylphenyl)-2-(naphthalen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 119.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8162.97
ACD/KOC (pH 5.5): 21681.18
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8537.42
ACD/KOC (pH 7.4): 22675.75
Polar Surface Area: 25 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 317.0±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) =  7.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-011  (Modified Grain method)
    Subcooled liquid VP: 3.22E-009 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):  0.0009682
       log Kow used: 7.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.68  (KowWin est)
  Log Kaw used:  -7.626  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.5718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2033  (months      )
   Biowin4 (Primary Survey Model) :   3.2929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0894
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8430
 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):  4.29E-007 Pa (3.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99 
       Octanol/air (Koa) model:  497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8897 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.798E+007
      Log Koc:  7.580 

 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 = 3.878 (BCF = 7553)
       log Kow used: 7.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+006  hours   (8.326E+004 days)
    Half-Life from Model Lake :  2.18E+007  hours   (9.083E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0116          1.25         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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