ChemSpider 2D Image | Vapendavir | C21H26N4O3

Vapendavir

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID440472

More details:






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

1,2-Benzisoxazole, 3-ethoxy-6-[2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy]- [ACD/Index Name]
3-Ethoxy-6-{2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy}-1,2-benzoxazol [German] [ACD/IUPAC Name]
3-Ethoxy-6-{2-[1-(6-methyl-3-pyridazinyl)-4-piperidinyl]ethoxy}-1,2-benzoxazole [ACD/IUPAC Name]
3-Éthoxy-6-{2-[1-(6-méthyl-3-pyridazinyl)-4-pipéridinyl]éthoxy}-1,2-benzoxazole [French] [ACD/IUPAC Name]
3-Ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzisoxazole
439085-51-5 [RN]
9501
Q8LVL5Z68H
Vapendavir [INN]
Vapendavir [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS167344 [DBID]
AIDS-167344 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 107.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 52.93
ACD/KOC (pH 5.5): 414.01
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.92
ACD/KOC (pH 7.4): 1446.43
Polar Surface Area: 74 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 321.0±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.55E-009 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):  0.04506
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.558E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -11.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6787
   Biowin2 (Non-Linear Model)     :   0.6055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9081  (months      )
   Biowin4 (Primary Survey Model) :   3.0936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2025
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1739
 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):  4.73E-007 Pa (3.55E-009 mm Hg)
  Log Koa (Koawin est  ): 17.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34 
       Octanol/air (Koa) model:  1.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1925 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.41E+004
      Log Koc:  4.644 

 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 = 3.755 (BCF = 5682)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+010  hours   (1.491E+009 days)
    Half-Life from Model Lake : 3.903E+011  hours   (1.626E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       3.41e-005       1.69         1000       
   Water     2.98            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 4.85e+003 hr




                    

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