Found 458 results

Search term: MF = 'C_{26}H_{23}N_{5}O'

ChemSpider 2D Image | N~2~,N~2~-Dibenzyl-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)glycinamide | C26H23N5O

N2,N2-Dibenzyl-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)glycinamide

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID2094914

More details:






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

Acetamide, 2-[bis(phenylmethyl)amino]-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)- [ACD/Index Name]
N2,N2-Dibenzyl-N-(4-cyan-1-phenyl-1H-pyrazol-5-yl)glycinamid [German] [ACD/IUPAC Name]
N2,N2-Dibenzyl-N-(4-cyano-1-phenyl-1H-pyrazol-5-yl)glycinamide [ACD/IUPAC Name]
N2,N2-Dibenzyl-N-(4-cyano-1-phényl-1H-pyrazol-5-yl)glycinamide [French] [ACD/IUPAC Name]
724703-18-8 [RN]
AC1MDTJJ
AC1Q5HE1
AGN-PC-0KLM6D
HMS1664D07
MCULE-6700425888
More...

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

AO-476/43380217 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.0±31.5 °C
Index of Refraction: 1.631
Molar Refractivity: 129.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 559.83
ACD/KOC (pH 5.5): 2994.51
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 724.75
ACD/KOC (pH 7.4): 3876.65
Polar Surface Area: 74 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 361.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-015  (Modified Grain method)
    Subcooled liquid VP: 5.53E-012 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):  0.4265
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -18.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2430
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9423  (months      )
   Biowin4 (Primary Survey Model) :   3.1065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3589
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6677
 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):  7.37E-010 Pa (5.53E-012 mm Hg)
  Log Koa (Koawin est  ): 22.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E+003 
       Octanol/air (Koa) model:  7.03E+009 
   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 = 104.5381 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 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    :  2.169E+005
      Log Koc:  5.336 

 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 = 2.417 (BCF = 261.4)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.255E+017  hours   (5.228E+015 days)
    Half-Life from Model Lake : 1.369E+018  hours   (5.703E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.42e-008       2.46         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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