ChemSpider 2D Image | 4-[(5R)-3-(4-Methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylaniline | C24H25N3O

4-[(5R)-3-(4-Methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylaniline

  • Molecular FormulaC24H25N3O
  • Average mass371.475 Da
  • Monoisotopic mass371.199768 Da
  • ChemSpider ID5458177

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(5R)-3-(4-Methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-[(5R)-3-(4-Methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-dimethylaniline [ACD/IUPAC Name]
4-[(5R)-3-(4-Méthoxyphényl)-1-phényl-4,5-dihydro-1H-pyrazol-5-yl]-N,N-diméthylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[(5R)-4,5-dihydro-3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-5-yl]-N,N-dimethyl- [ACD/Index Name]

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

ZINC04140726 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2340.04
ACD/KOC (pH 5.5): 8171.02
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3246.10
ACD/KOC (pH 7.4): 11334.84
Polar Surface Area: 28 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 334.9±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-010  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  0.008942
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0067644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.400E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -7.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6254
   Biowin2 (Non-Linear Model)     :   0.3913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0873  (months      )
   Biowin4 (Primary Survey Model) :   3.1058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4088
 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):  8.76E-006 Pa (6.57E-008 mm Hg)
  Log Koa (Koawin est  ): 14.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  78.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.4662 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+006
      Log Koc:  6.090 

 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 = 4.448 (BCF = 2.808e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.017E+006  hours   (1.257E+005 days)
    Half-Life from Model Lake : 3.292E+007  hours   (1.371E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       0.00688         1.18         1000       
   Water     1.62            1.44e+003    1000       
   Soil      37.1            2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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