ChemSpider 2D Image | 3-{[2-(1H-Benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}-4-pyrimidinyl]amino}-4-methylphenol | C24H29N7O

3-{[2-(1H-Benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}-4-pyrimidinyl]amino}-4-methylphenol

  • Molecular FormulaC24H29N7O
  • Average mass431.533 Da
  • Monoisotopic mass431.243347 Da
  • ChemSpider ID7826910

More details:

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

3-{[2-(1H-Benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}-4-pyrimidinyl]amino}-4-methylphenol [German] [ACD/IUPAC Name]
3-{[2-(1H-Benzimidazol-1-yl)-6-{[2-(diethylamino)ethyl]amino}-4-pyrimidinyl]amino}-4-methylphenol [ACD/IUPAC Name]
3-{[2-(1H-Benzimidazol-1-yl)-6-{[2-(diéthylamino)éthyl]amino}-4-pyrimidinyl]amino}-4-méthylphénol [French] [ACD/IUPAC Name]
3-{[2-(1H-BENZIMIDAZOL-1-YL)-6-{[2-(DIETHYLAMINO)ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL
Phenol, 3-[[2-(1H-benzimidazol-1-yl)-6-[[2-(diethylamino)ethyl]amino]-4-pyrimidinyl]amino]-4-methyl- [ACD/Index Name]
1BM
CHEMBL434369
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL434369/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.8±3.0 kJ/mol
Flash Point: 367.0±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 12.35
Polar Surface Area: 91 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 344.4±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-016  (Modified Grain method)
    Subcooled liquid VP: 2.01E-013 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):  1215
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -24.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0398
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7023  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6915  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5938
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9995
 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):  2.68E-011 Pa (2.01E-013 mm Hg)
  Log Koa (Koawin est  ): 25.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+005 
       Octanol/air (Koa) model:  1.09E+013 
   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 = 341.3510 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.561 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.976E+005
      Log Koc:  5.697 

 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 = 0.393 (BCF = 2.474)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.388E+022  hours   (3.495E+021 days)
    Half-Life from Model Lake : 9.151E+023  hours   (3.813E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       9e-013          0.752        1000       
   Water     39.3            4.32e+003    1000       
   Soil      60.6            8.64e+003    1000       
   Sediment  0.0985          3.89e+004    0          
     Persistence Time: 1.98e+003 hr

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