ChemSpider 2D Image | Cetilistat | C25H39NO3

Cetilistat

  • Molecular FormulaC25H39NO3
  • Average mass401.582 Da
  • Monoisotopic mass401.292999 Da
  • ChemSpider ID8128526

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

2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
2-(Hexadecyloxy)-6-methyl-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
2-(Hexadécyloxy)-6-méthyl-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
282526-98-1 [RN]
4H-3,1-Benzoxazin-4-one, 2-(hexadecyloxy)-6-methyl- [ACD/Index Name]
8461
LC5G1JUA39
[282526-98-1]
2-(Hexadecycloxy)-6-methyl-4H-3,1-benzoxazin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ATL-962 [DBID]
ATL 962 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 509.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 158.9±22.6 °C
Index of Refraction: 1.521
Molar Refractivity: 119.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.93
ACD/LogD (pH 5.5): 9.62
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4064234.50
ACD/LogD (pH 7.4): 9.62
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4075611.50
Polar Surface Area: 48 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 36.1±7.0 dyne/cm
Molar Volume: 391.0±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-008 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):  0.001218
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.163E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6689
   Biowin6 (MITI Non-Linear Model):   0.6243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3424
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 11.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  0.0769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7910 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.999E+005
      Log Koc:  5.602 

 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 = 2.648 (BCF = 444.9)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      499.2  hours   (20.8 days)
    Half-Life from Model Lake :       5614  hours   (233.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0804          8.07         1000       
   Water     1.89            900          1000       
   Soil      31.8            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 3.3e+003 hr




                    

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