ChemSpider 2D Image | 5-(4-Isopropoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C27H28N2O4

5-(4-Isopropoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC27H28N2O4
  • Average mass444.522 Da
  • Monoisotopic mass444.204895 Da
  • ChemSpider ID3502432

More details:

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

5-(4-Isopropoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5-(4-Isopropoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-(4-Isopropoxyphényl)-9-méthoxy-2-(4-méthoxyphényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 1,10b-dihydro-9-methoxy-2-(4-methoxyphenyl)-5-[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
1-[2-methoxy-9-(4-methoxyphenyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-6-yl)]-4-(methylethoxy)benzene
380887-79-6 [RN]
9-methoxy-2-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
9-methoxy-2-(4-methoxyphenyl)-5-[4-(propan-2-yloxy)phenyl]-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

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

ChemDiv1_008598 [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: 583.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.6±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 126.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1066.17
    ACD/KOC (pH 5.5): 5028.90
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1131.56
    ACD/KOC (pH 7.4): 5337.36
    Polar Surface Area: 53 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 362.3±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.001372
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00084339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0636
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9843  (months      )
   Biowin4 (Primary Survey Model) :   3.5149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2122
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0396
 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):  3.25E-007 Pa (2.44E-009 mm Hg)
  Log Koa (Koawin est  ): 17.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22 
       Octanol/air (Koa) model:  3.94E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.7966 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 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    :  4.197E+007
      Log Koc:  7.623 

 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 = 4.662 (BCF = 4.588e+004)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.298E+008  hours   (2.624E+007 days)
    Half-Life from Model Lake : 6.871E+009  hours   (2.863E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00198         1.09         1000       
   Water     1.31            1.44e+003    1000       
   Soil      40.6            2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 5.79e+003 hr

    Click to predict properties on the Chemicalize site


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