ChemSpider 2D Image | MFCD01542766 | C20H14ClFN2OS

MFCD01542766

  • Molecular FormulaC20H14ClFN2OS
  • Average mass384.854 Da
  • Monoisotopic mass384.049927 Da
  • ChemSpider ID2375522

More details:






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

5H-Pyrazolo[1,5-c][1,3]benzoxazine, 9-chloro-5-(4-fluorophenyl)-1,10b-dihydro-2-(2-thienyl)- [ACD/Index Name]
9-Chlor-5-(4-fluorphenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
9-Chloro-5-(4-fluorophenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
9-Chloro-5-(4-fluorophényl)-2-(2-thiényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
MFCD01542766
12-chloro-7-(4-fluorophenyl)-4-(thiophen-2-yl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(13),4,9,11-tetraene
8-CL-4-(4-F-PH)2-THIOPHEN-2-YL-1,9B-2H-5-OXA-3,3A-DIAZA-CYCLOPENTA(A)NAPHTHALENE

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

BAS 00890142 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 518.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.2±32.9 °C
Index of Refraction: 1.717
Molar Refractivity: 102.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1407.89
ACD/KOC (pH 5.5): 6235.25
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1413.42
ACD/KOC (pH 7.4): 6259.74
Polar Surface Area: 53 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 260.6±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-009  (Modified Grain method)
    Subcooled liquid VP: 1.55E-007 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):  0.03649
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -5.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7044
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7599  (months      )
   Biowin4 (Primary Survey Model) :   3.1956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3144
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3719
 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):  2.07E-005 Pa (1.55E-007 mm Hg)
  Log Koa (Koawin est  ): 11.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.0912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.84 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.2434 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.382 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): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.359E+005
      Log Koc:  5.639 

 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 = 3.824 (BCF = 6665)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.302E+004  hours   (959.2 days)
    Half-Life from Model Lake : 2.513E+005  hours   (1.047E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00975         0.765        1000       
   Water     3.44            1.44e+003    1000       
   Soil      39.6            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 3.61e+003 hr




                    

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