ChemSpider 2D Image | MFCD01932370 | C23H21N3O3

MFCD01932370

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID2408999

More details:

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

2-(3,4-Dimethoxyphenyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-5-(4-pyridinyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 2-(3,4-dimethoxyphenyl)-1,10b-dihydro-5-(4-pyridinyl)- [ACD/Index Name]
MFCD01932370
1,2-dimethoxy-4-(6-(4-pyridyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-9-yl))benzene
2-(3,4-DIMETHOXY-PH)5-(4-PYRIDINYL)-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZINE
2-(3,4-dimethoxyphenyl)-5-(pyridin-4-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
2-(3,4-dimethoxyphenyl)-5-(pyridin-4-yl)-5,10b-dihydro-1H-benzo[e]pyrazolo[1,5-c][1,3]oxazine
2-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
More...

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

BAS 07777698 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 555.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.9±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 109.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 60.28
    ACD/KOC (pH 5.5): 624.31
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.98
    ACD/KOC (pH 7.4): 735.14
    Polar Surface Area: 56 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 298.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.84E-008 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):  12.43
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.013E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8043
   Biowin2 (Non-Linear Model)     :   0.9317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9544  (months      )
   Biowin4 (Primary Survey Model) :   3.5014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2031
   Biowin6 (MITI Non-Linear Model):   0.0461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7485
 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):  2.45E-006 Pa (1.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  6.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.5583 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.802E+006
      Log Koc:  6.681 

 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 = 2.698 (BCF = 499.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.685E+010  hours   (1.952E+009 days)
    Half-Life from Model Lake : 5.111E+011  hours   (2.129E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       7.62e-006       1.32         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement