ChemSpider 2D Image | 9-Chloro-5-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C26H25ClN2O3

9-Chloro-5-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID5049140

More details:

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

5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-chloro-5-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydro- [ACD/Index Name]
9-Chlor-5-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
9-Chloro-5-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
9-Chloro-5-(2-éthoxyphényl)-2-(4-éthoxyphényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
1-[2-chloro-9-(4-ethoxyphenyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-6-yl)]-2-ethoxybenzene
8-Chloro-4-(2-ethoxy-phenyl)-2-(4-ethoxy-phenyl)-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene

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

ChemDiv1_016141 [DBID]
MixCom6_000301 [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: 578.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.7±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4925.11
ACD/KOC (pH 5.5): 15145.00
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5099.65
ACD/KOC (pH 7.4): 15681.73
Polar Surface Area: 43 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 350.8±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-011  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  0.001596
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057431 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.995E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -7.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3389
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9090  (months      )
   Biowin4 (Primary Survey Model) :   3.2439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0241
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2184
 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):  4.04E-007 Pa (3.03E-009 mm Hg)
  Log Koa (Koawin est  ): 14.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 321.3303 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.966 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.803330 E-17 cm3/molecule-sec
      Half-Life =     0.197 Days (at 7E11 mol/cm3)
      Half-Life =      4.739 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.733E+005
      Log Koc:  5.941 

 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 = 4.689 (BCF = 4.885e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.553E+006  hours   (1.064E+005 days)
    Half-Life from Model Lake : 2.785E+007  hours   (1.16E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00679         0.684        1000       
   Water     1.57            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.3            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

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