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Search term: MF = 'C_{27}H_{22}N_{2}O_{2}'
ChemSpider 2D Image | MFCD02241591 | C27H22N2O2

MFCD02241591

  • Molecular FormulaC27H22N2O2
  • Average mass406.476 Da
  • Monoisotopic mass406.168121 Da
  • ChemSpider ID4173261

More details:

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

303060-04-0 [RN]
5-(4-Methoxyphenyl)-2-(2-naphthyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-2-(2-naphthyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-(4-Méthoxyphényl)-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-methoxyphenyl)-2-(2-naphthalenyl)- [ACD/Index Name]
MFCD02241591
4-(4-Methoxy-phenyl)-2-naphthalen-2-yl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
5-(4-METHOXYPHENYL)-2-(2-NAPHTHYL)-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZINE
5-(4-methoxyphenyl)-2-(naphthalen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
5-(4-Methoxyphenyl)-2-(naphthalen-2-yl)-5,10b-dihydro-1H-benzo[e]pyrazolo[1,5-c][1,3]oxazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.3±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3404.22
ACD/KOC (pH 5.5): 11603.09
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3549.86
ACD/KOC (pH 7.4): 12099.51
Polar Surface Area: 34 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 323.4±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.001929
       log Kow used: 7.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -8.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8178
   Biowin2 (Non-Linear Model)     :   0.8498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1846  (months      )
   Biowin4 (Primary Survey Model) :   3.4155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0172
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3727
 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):  2.11E-007 Pa (1.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  3.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.3351 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.669E+007
      Log Koc:  7.222 

 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 = 4.517 (BCF = 3.289e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+007  hours   (1.587E+006 days)
    Half-Life from Model Lake : 4.154E+008  hours   (1.731E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00932         1.14         1000       
   Water     1.45            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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