ChemSpider 2D Image | 5-[4-(Hexyloxy)phenyl]-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C29H32N2O2

5-[4-(Hexyloxy)phenyl]-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC29H32N2O2
  • Average mass440.577 Da
  • Monoisotopic mass440.246368 Da
  • ChemSpider ID3037425

More details:

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

5-[4-(Hexyloxy)phenyl]-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5-[4-(Hexyloxy)phenyl]-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-[4-(Hexyloxy)phényl]-2-(4-méthylphényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 5-[4-(hexyloxy)phenyl]-1,10b-dihydro-2-(4-methylphenyl)- [ACD/Index Name]
374908-66-4 [RN]
4-(4-Hexyloxy-phenyl)-2-p-tolyl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
4-hexyloxy-1-[9-(4-methylphenyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-6-yl)]benzene
5-(4-hexoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 580.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.1±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 132.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.45
    ACD/LogD (pH 5.5): 6.73
    ACD/BCF (pH 5.5): 75168.47
    ACD/KOC (pH 5.5): 105398.59
    ACD/LogD (pH 7.4): 6.76
    ACD/BCF (pH 7.4): 80784.70
    ACD/KOC (pH 7.4): 113273.46
    Polar Surface Area: 34 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 383.2±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) =  9.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-012  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  3.25e-005
       log Kow used: 9.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6454e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.04  (KowWin est)
  Log Kaw used:  -7.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9647
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1796
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6460
 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):  2.27E-007 Pa (1.7E-009 mm Hg)
  Log Koa (Koawin est  ): 16.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  4.54E+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 = 198.3314 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.196E+007
      Log Koc:  7.716 

 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 = 2.014 (BCF = 103.4)
       log Kow used: 9.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.475E+005  hours   (3.531E+004 days)
    Half-Life from Model Lake : 9.246E+006  hours   (3.853E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0183          1.29         1000       
   Water     1.88            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

    Click to predict properties on the Chemicalize site


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