ChemSpider 2D Image | 2-Pyrazoline, 3-(3-nitrophenyl)-5-(4-nitrophenyl)- | C15H12N4O4

2-Pyrazoline, 3-(3-nitrophenyl)-5-(4-nitrophenyl)-

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID545837

More details:

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

1H-Pyrazole, 4,5-dihydro-3-(3-nitrophenyl)-5-(4-nitrophenyl)- [ACD/Index Name]
2-Pyrazoline, 3-(3-nitrophenyl)-5-(4-nitrophenyl)-
3-(3-Nitrophenyl)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
3-(3-Nitrophenyl)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
3-(3-Nitrophényl)-5-(4-nitrophényl)-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
3-(3-nitrophenyl)-5-(4-nitrophenyl)-2-pyrazoline
5-(4-Nitro-phenyl)-3-(3-nitro-phenyl)-4,5-dihydro-1H-pyrazole

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

A0290/0013203 [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: 515.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.5±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 81.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.15
ACD/KOC (pH 5.5): 557.18
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.16
ACD/KOC (pH 7.4): 557.27
Polar Surface Area: 116 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 208.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-018  (Modified Grain method)
    Subcooled liquid VP: 1.45E-015 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):  210.6
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.367E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -19.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2934
   Biowin2 (Non-Linear Model)     :   0.0189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3410
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6661
 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):  1.93E-013 Pa (1.45E-015 mm Hg)
  Log Koa (Koawin est  ): 21.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+007 
       Octanol/air (Koa) model:  5.97E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.4714 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.153E+004
      Log Koc:  4.962 

 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 = 0.470 (BCF = 2.952)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.112E+018  hours   (1.297E+017 days)
    Half-Life from Model Lake : 3.395E+019  hours   (1.415E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.89e-006       3.23         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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