ChemSpider 2D Image | N-(1,3-Diphenyl-1H-pyrazol-5-yl)-N~2~,N~2~-dimethylalaninamide | C20H22N4O

N-(1,3-Diphenyl-1H-pyrazol-5-yl)-N2,N2-dimethylalaninamide

  • Molecular FormulaC20H22N4O
  • Average mass334.415 Da
  • Monoisotopic mass334.179352 Da
  • ChemSpider ID59123

More details:






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

20170-20-1 [RN]
N-(1,3-Diphenyl-1H-pyrazol-5-yl)-N2,N2-dimethylalaninamid [German] [ACD/IUPAC Name]
N-(1,3-Diphenyl-1H-pyrazol-5-yl)-N2,N2-dimethylalaninamide [ACD/IUPAC Name]
N-(1,3-Diphényl-1H-pyrazol-5-yl)-N2,N2-diméthylalaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-(dimethylamino)-N-(1,3-diphenyl-1H-pyrazol-5-yl)- [ACD/Index Name]
1,3-Diphenyl-5-(2-dimethylaminopropionamido)pyrazole
2-(Dimethylamino)-N-(1,3-diphenyl-1H-pyrazol-5-yl)propanamide
2-(Dimethylamino)-N-(1,3-diphenylpyrazol-5-yl)propionamide
2-(dimethylamino)-N-[2,5-di(phenyl)pyrazol-3-yl]propanamide
2-dimethylamino-N-[2,5-di(phenyl)-3-pyrazolyl]propanamide
More...

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

AP 14 [DBID]
AP-14 [DBID]
BRN 0698538 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 101.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.96
ACD/KOC (pH 5.5): 25.77
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 83.75
ACD/KOC (pH 7.4): 729.28
Polar Surface Area: 50 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 294.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-011  (Modified Grain method)
    Subcooled liquid VP: 4.58E-009 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):  36.76
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.735E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -15.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8494
   Biowin2 (Non-Linear Model)     :   0.9110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2000
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8246
 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):  6.11E-007 Pa (4.58E-009 mm Hg)
  Log Koa (Koawin est  ): 17.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91 
       Octanol/air (Koa) model:  2.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.5915 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.252 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+004
      Log Koc:  4.109 

 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 = 1.392 (BCF = 24.67)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.908E+013  hours   (2.878E+012 days)
    Half-Life from Model Lake : 7.536E+014  hours   (3.14E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       2.44e-008       0.908        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form