ChemSpider 2D Image | 2-(2,4-Dichlorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C25H22Cl2N2O4

2-(2,4-Dichlorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC25H22Cl2N2O4
  • Average mass485.359 Da
  • Monoisotopic mass484.095673 Da
  • ChemSpider ID4375734

More details:

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

2-(2,4-Dichlorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
2-(2,4-Dichlorophényl)-5-(3,4,5-triméthoxyphényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenyl)-5-(3,4,5-trimethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 2-(2,4-dichlorophenyl)-1,10b-dihydro-5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-(2,4-dichlorophenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
844654-63-3 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 597.2±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: 315.0±32.9 °C
    Index of Refraction: 1.642
    Molar Refractivity: 126.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1841.55
    ACD/KOC (pH 5.5): 7560.96
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1845.05
    ACD/KOC (pH 7.4): 7575.36
    Polar Surface Area: 53 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 349.6±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-012  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  0.001507
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -10.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6793
   Biowin2 (Non-Linear Model)     :   0.7462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4809  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1368
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4078
 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):  9.29E-008 Pa (6.97E-010 mm Hg)
  Log Koa (Koawin est  ): 17.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.3 
       Octanol/air (Koa) model:  5.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.6520 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.504 Min
   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    :  4.108E+007
      Log Koc:  7.614 

 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 = 4.503 (BCF = 3.183e+004)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+009  hours   (8.811E+007 days)
    Half-Life from Model Lake : 2.307E+010  hours   (9.612E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.000881        0.783        1000       
   Water     0.761           4.32e+003    1000       
   Soil      51              8.64e+003    1000       
   Sediment  48.2            3.89e+004    0          
     Persistence Time: 1.32e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement