ChemSpider 2D Image | MFCD01542690 | C23H18Cl2N2O2

MFCD01542690

  • Molecular FormulaC23H18Cl2N2O2
  • Average mass425.307 Da
  • Monoisotopic mass424.074524 Da
  • ChemSpider ID2375436

More details:

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

303061-23-6 [RN]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-chloro-5-(4-chlorophenyl)-1,10b-dihydro-2-(4-methoxyphenyl)- [ACD/Index Name]
9-Chlor-5-(4-chlorphenyl)-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
9-Chloro-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
9-Chloro-5-(4-chlorophényl)-2-(4-méthoxyphényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
MFCD01542690
1-[2-chloro-6-(4-chlorophenyl)(6H,10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazin-9-yl)]-4-methoxybenzene
4-(9-CL-5-(4-CL-PH)-1,10B-DIHYDROPYRAZOLO(1,5-C)(1,3)BENZOXAZIN-2-YL)PH ME ETHER
4-[9-chloro-5-(4-chlorophenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenyl methyl ether
8-Chloro-4-(4-chloro-phenyl)-2-(4-methoxy-phenyl)-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12409381 [DBID]
BAS 00890032 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 561.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.3±32.9 °C
    Index of Refraction: 1.671
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5916.76
    ACD/KOC (pH 5.5): 17288.21
    ACD/LogD (pH 7.4): 5.28
    ACD/BCF (pH 7.4): 6104.21
    ACD/KOC (pH 7.4): 17835.90
    Polar Surface Area: 34 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 306.3±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.005119
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027874 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 :   3.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.552E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -6.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0358
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8127  (months      )
   Biowin4 (Primary Survey Model) :   3.0355  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7711
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 13.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  6.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.5863 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.966 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.722E+005
      Log Koc:  5.758 

 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 = 4.367 (BCF = 2.326e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.5E+005  hours   (1.458E+004 days)
    Half-Life from Model Lake : 3.818E+006  hours   (1.591E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.00781         0.756        1000       
   Water     1.85            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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