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ChemSpider 2D Image | MFCD00187810 | C11H11N3O2

MFCD00187810

  • Molecular FormulaC11H11N3O2
  • Average mass217.224 Da
  • Monoisotopic mass217.085129 Da
  • ChemSpider ID221650

More details:

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

1-(4-nitrophenyl)-3,5-dimethyl-pyrazole
13788-94-8 [RN]
1H-Pyrazole, 3,5-dimethyl-1-(4-nitrophenyl)- [ACD/Index Name]
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Dimethyl-1-(4-nitro-phenyl)-1H-pyrazole
3,5-Diméthyl-1-(4-nitrophényl)-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-dimethyl-1-(4-nitrophenyl)pyrazole
MFCD00187810
16002-19-0 [RN]
More...

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

MLS000391785 [DBID]
NSC75244 [DBID]
SMR000260820 [DBID]
ZINC00038679 [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: 356.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 169.5±24.6 °C
Index of Refraction: 1.621
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.25
ACD/KOC (pH 5.5): 606.89
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.25
ACD/KOC (pH 7.4): 606.90
Polar Surface Area: 64 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 171.8±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-013  (Modified Grain method)
    Subcooled liquid VP: 8.07E-011 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):  1.229e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -18.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.7434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1776
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8223
 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):  1.08E-008 Pa (8.07E-011 mm Hg)
  Log Koa (Koawin est  ): 18.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  279 
       Octanol/air (Koa) model:  1.14E+006 
   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 = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  811.8
      Log Koc:  2.909 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+016  hours   (2.025E+015 days)
    Half-Life from Model Lake : 5.301E+017  hours   (2.209E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.82e-009       1.28         1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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