ChemSpider 2D Image | Atevirdine | C21H25N5O2

Atevirdine

  • Molecular FormulaC21H25N5O2
  • Average mass379.456 Da
  • Monoisotopic mass379.200836 Da
  • ChemSpider ID54835

More details:






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

{4-[3-(Ethylamino)-2-pyridinyl]-1-piperazinyl}(5-methoxy-1H-indol-2-yl)methanon [German] [ACD/IUPAC Name]
{4-[3-(Ethylamino)-2-pyridinyl]-1-piperazinyl}(5-methoxy-1H-indol-2-yl)methanone [ACD/IUPAC Name]
{4-[3-(Éthylamino)-2-pyridinyl]-1-pipérazinyl}(5-méthoxy-1H-indol-2-yl)méthanone [French] [ACD/IUPAC Name]
{4-[3-(Ethylamino)pyridin-2-yl]piperazin-1-yl}(5-methoxy-1H-indol-2-yl)methanone
1-[(5-Methoxyindol-2-yl)carbonyl]-4-[3-(ethylamino)-2-pyridyl]piperazine
1-[3-(Ethylamino)-2-pyridinyl]-4-[(5-methoxy-1H-indol-2-yl)carbonyl]piperazine
136816-75-6 [RN]
Atevirdine [Wiki]
Methanone, [4-[3-(ethylamino)-2-pyridinyl]-1-piperazinyl](5-methoxy-1H-indol-2-yl)- [ACD/Index Name]
Piperazine, 1-(3-(ethylamino)-2-pyridinyl)-4-((5-methoxy-1H-indol-2-yl)carbonyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 87201 [DBID]
AIDS003076 [DBID]
AIDS-003076 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 651.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.5±31.5 °C
Index of Refraction: 1.675
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.93
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 3.22
ACD/KOC (pH 7.4): 40.90
Polar Surface Area: 73 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 295.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-010 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):  16.47
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2033.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.701E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -20.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3154
   Biowin2 (Non-Linear Model)     :   0.0389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6444  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1843
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5466
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 23.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  4.06E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.0331 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.582 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.588E+004
      Log Koc:  4.662 

 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 = 1.460 (BCF = 28.86)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+019  hours   (4.987E+017 days)
    Half-Life from Model Lake : 1.306E+020  hours   (5.44E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       4.49e-013       0.853        1000       
   Water     8.35            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.87e+003 hr




                    

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