ChemSpider 2D Image | CXD101 | C24H29N5O

CXD101

  • Molecular FormulaC24H29N5O
  • Average mass403.520 Da
  • Monoisotopic mass403.237213 Da
  • ChemSpider ID17352606

More details:

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

934828-12-3 [RN]
Benzamide, N-(2-aminophenyl)-4-[1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl]- [ACD/Index Name]
Cxd-101
CXD101
N-(2-Aminophenyl)-4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}benzamid [German] [ACD/IUPAC Name]
N-(2-Aminophenyl)-4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}benzamide [ACD/IUPAC Name]
N-(2-Aminophényl)-4-{1-[(1,3-diméthyl-1H-pyrazol-4-yl)méthyl]-4-pipéridinyl}benzamide [French] [ACD/IUPAC Name]
N-(2-aminophenyl)-4-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}benzamide
N-(2-aminophenyl)-4-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}benzamide
5TNV87ICD2
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.2±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 119.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.01
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 21.29
    ACD/KOC (pH 7.4): 234.08
    Polar Surface Area: 76 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 328.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-014  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  2.288
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -16.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4359
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7138  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4750
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9634
 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):  4.52E-009 Pa (3.39E-011 mm Hg)
  Log Koa (Koawin est  ): 20.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  664 
       Octanol/air (Koa) model:  8.26E+007 
   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 = 272.2747 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.284 Min
   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    :  1.033E+005
      Log Koc:  5.014 

 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 = 2.099 (BCF = 125.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.71E+015  hours   (1.546E+014 days)
    Half-Life from Model Lake : 4.047E+016  hours   (1.686E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       2.68e-008       0.943        1000       
   Water     4.53            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.728           3.89e+004    0          
     Persistence Time: 7.76e+003 hr

    Click to predict properties on the Chemicalize site


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