ChemSpider 2D Image | topsentin-A | C20H14N4O

topsentin-A

  • Molecular FormulaC20H14N4O
  • Average mass326.351 Da
  • Monoisotopic mass326.116760 Da
  • ChemSpider ID159580

More details:

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

1H-Indol-3-yl[5-(1H-indol-3-yl)-1H-imidazol-2-yl]methanon [German] [ACD/IUPAC Name]
1H-Indol-3-yl[5-(1H-indol-3-yl)-1H-imidazol-2-yl]methanone [ACD/IUPAC Name]
1H-Indol-3-yl[5-(1H-indol-3-yl)-1H-imidazol-2-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, 1H-indol-3-yl[5-(1H-indol-3-yl)-1H-imidazol-2-yl]- [ACD/Index Name]
topsentin-A
(1H-Indol-3-yl)-[4-(1H-indol-3-yl)-1H-imidazol-2-yl]-methanone
112515-42-1 [RN]
Deoxytopsentin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL372191/
METHANONE,1H-INDOL-3-YL[5-(1H-INDOL-3-YL)-1H-IMIDAZOL-2-YL]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC623150 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 725.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 363.4±42.1 °C
Index of Refraction: 1.797
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 107.26
ACD/KOC (pH 5.5): 986.69
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.94
ACD/KOC (pH 7.4): 992.99
Polar Surface Area: 77 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 77.8±3.0 dyne/cm
Molar Volume: 229.3±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-014  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1.5
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.304E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5990
   Biowin2 (Non-Linear Model)     :   0.1112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0506
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6055
 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):  2.2E-009 Pa (1.65E-011 mm Hg)
  Log Koa (Koawin est  ): 19.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+003 
       Octanol/air (Koa) model:  2.69E+006 
   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 = 257.0115 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.964 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    :  9.035E+004
      Log Koc:  4.956 

 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 = 0.847 (BCF = 7.034)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.764E+014  hours   (1.568E+013 days)
    Half-Life from Model Lake : 4.106E+015  hours   (1.711E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       2.19e-006       0.999        1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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