ChemSpider 2D Image | 5-(2-Nitrophenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C20H15N3O3S

5-(2-Nitrophenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC20H15N3O3S
  • Average mass377.416 Da
  • Monoisotopic mass377.083405 Da
  • ChemSpider ID2196838

More details:

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

5-(2-Nitrophenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5-(2-Nitrophenyl)-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5-(2-Nitrophényl)-2-(2-thiényl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 1,10b-dihydro-5-(2-nitrophenyl)-2-(2-thienyl)- [ACD/Index Name]
4-(2-Nitro-phenyl)-2-thiophen-2-yl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
486992-45-4 [RN]
5-(2-nitrophenyl)-2-(thiophen-2-yl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
5-(2-nitrophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
5-{2-nitrophenyl}-2-(2-thienyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
7-(2-nitrophenyl)-4-(thiophen-2-yl)-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-655/15262055 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 548.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.7±32.9 °C
    Index of Refraction: 1.755
    Molar Refractivity: 103.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 449.56
    ACD/KOC (pH 5.5): 2752.38
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 452.29
    ACD/KOC (pH 7.4): 2769.13
    Polar Surface Area: 99 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 253.7±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.02866
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3947
   Biowin2 (Non-Linear Model)     :   0.0684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1374  (months      )
   Biowin4 (Primary Survey Model) :   3.2720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3124
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3035
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 14.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.6146 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.348E+006
      Log Koc:  6.130 

 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 = 3.608 (BCF = 4055)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.891E+007  hours   (4.121E+006 days)
    Half-Life from Model Lake : 1.079E+009  hours   (4.496E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00343         1.49         1000       
   Water     3.87            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.3            1.3e+004     0          
     Persistence Time: 4.18e+003 hr

    Click to predict properties on the Chemicalize site


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