ChemSpider 2D Image | N,N-Dimethyl-4-[1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-yl]aniline | C23H22N4O2

N,N-Dimethyl-4-[1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-yl]aniline

  • Molecular FormulaC23H22N4O2
  • Average mass386.446 Da
  • Monoisotopic mass386.174286 Da
  • ChemSpider ID2140641

More details:






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

Benzenamine, 4-[4,5-dihydro-1-(4-nitrophenyl)-3-phenyl-1H-pyrazol-5-yl]-N,N-dimethyl- [ACD/Index Name]
N,N-Dimethyl-4-[1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-yl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-5-yl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[1-(4-nitrophényl)-3-phényl-4,5-dihydro-1H-pyrazol-5-yl]aniline [French] [ACD/IUPAC Name]
dimethyl-[4-[2-(4-nitrophenyl)-5-phenyl-2-pyrazolin-3-yl]phenyl]amine
dimethyl{4-[1-(4-nitrophenyl)-3-phenyl(2-pyrazolin-5-yl)]phenyl}amine
Dimethyl-{4-[2-(4-nitro-phenyl)-5-phenyl-3,4-dihydro-2H-pyrazol-3-yl]-phenyl}-amine

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

BAS 00822672 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1302.34
ACD/KOC (pH 5.5): 5344.50
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1838.57
ACD/KOC (pH 7.4): 7545.04
Polar Surface Area: 65 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 318.5±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-019  (Modified Grain method)
    Subcooled liquid VP: 5.5E-016 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):  0.9064
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.060E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -18.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4859
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1101  (months      )
   Biowin4 (Primary Survey Model) :   3.0056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4170
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9450
 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):  7.33E-014 Pa (5.5E-016 mm Hg)
  Log Koa (Koawin est  ): 22.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+007 
       Octanol/air (Koa) model:  1.44E+010 
   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 = 217.6366 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  8.532E+006
      Log Koc:  6.931 

 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 = 2.551 (BCF = 356)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+017  hours   (6.949E+015 days)
    Half-Life from Model Lake : 1.819E+018  hours   (7.581E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000112        1.18         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.19            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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