ChemSpider 2D Image | CGP-74588 | C28H29N7O

CGP-74588

  • Molecular FormulaC28H29N7O
  • Average mass479.576 Da
  • Monoisotopic mass479.243347 Da
  • ChemSpider ID8045428

More details:






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

404844-02-6 [RN]
6GOH0N63QD
Benzamide, N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-(1-piperazinylmethyl)- [ACD/Index Name]
CGP-74588
N-(4-Methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)-4-(1-piperazinylmethyl)benzamid [German] [ACD/IUPAC Name]
N-(4-Methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)-4-(1-piperazinylmethyl)benzamide [ACD/IUPAC Name]
N-(4-Méthyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phényl)-4-(1-pipérazinylméthyl)benzamide [French] [ACD/IUPAC Name]
[404844-02-6]
10.1016/j.bmc.2013.03.038
CGP74588
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 142.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.15
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 2.94
ACD/KOC (pH 7.4): 26.56
Polar Surface Area: 95 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 378.0±3.0 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-017  (Modified Grain method)
    Subcooled liquid VP: 4.59E-014 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):  3.915
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.965E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -21.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3443
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4308  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6592
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3659
 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):  6.12E-012 Pa (4.59E-014 mm Hg)
  Log Koa (Koawin est  ): 24.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E+005 
       Octanol/air (Koa) model:  1.03E+012 
   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 = 380.5583 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.236 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    :  2.74E+006
      Log Koc:  6.438 

 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 = 1.457 (BCF = 28.67)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.494E+020  hours   (1.456E+019 days)
    Half-Life from Model Lake : 3.811E+021  hours   (1.588E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       4.18e-010       0.675        1000       
   Water     8.44            4.32e+003    1000       
   Soil      91.4            8.64e+003    1000       
   Sediment  0.146           3.89e+004    0          
     Persistence Time: 5.84e+003 hr




                    

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