Found 120 results

Search term: MF = 'C_{31}H_{28}N_{2}O'
ChemSpider 2D Image | 2'-(1-Naphthyl)-4-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] | C31H28N2O

2'-(1-Naphthyl)-4-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]

  • Molecular FormulaC31H28N2O
  • Average mass444.567 Da
  • Monoisotopic mass444.220154 Da
  • ChemSpider ID2746447

More details:

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

2'-(1-Naphthyl)-4-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
Spiro[cyclohexane-1,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 1',10'b-dihydro-2'-(1-naphthalenyl)-4-phenyl- [ACD/Index Name]
(10bS)-2-naphthalen-1-yl-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
2'-(naphthalen-1-yl)-4-phenyl-1',10b'-dihydrospiro[cyclohexane-1,5'-pyrazolo[1,5-c][1,3]benzoxazine]
2-naphthalen-1-yl-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
956764-09-3 [RN]
AC1MQRYX
AGN-PC-05YRV6
AKOS005471757
MCULE-3825974286
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 629.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.4±34.3 °C
    Index of Refraction: 1.686
    Molar Refractivity: 136.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.46
    ACD/LogD (pH 5.5): 6.54
    ACD/BCF (pH 5.5): 53434.86
    ACD/KOC (pH 5.5): 80726.88
    ACD/LogD (pH 7.4): 6.61
    ACD/BCF (pH 7.4): 62067.78
    ACD/KOC (pH 7.4): 93769.09
    Polar Surface Area: 25 Å2
    Polarizability: 54.1±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 358.9±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) =  10.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-013  (Modified Grain method)
    Subcooled liquid VP: 2.31E-010 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):  4.055e-006
       log Kow used: 10.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2798e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.07  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.4006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8936  (months      )
   Biowin4 (Primary Survey Model) :   3.0664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1370
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2772
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  7.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.0008 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.338E+007
      Log Koc:  7.970 

 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 = 0.605 (BCF = 4.024)
       log Kow used: 10.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+006  hours   (5.397E+004 days)
    Half-Life from Model Lake : 1.413E+007  hours   (5.888E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.021           2.4          1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement