ChemSpider 2D Image | febrifugin | C16H19N3O3

febrifugin

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID103493

More details:

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

(E)-3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone
3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone
3-[3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[3-(3-Hydroxy-2-pipéridinyl)-2-oxopropyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-[3-(3-Hydroxy-2-piperidyl)acetonyl]-4(3H)-quinazolinone
4(3H)-Quinazolinone, 3-(3-(3-hydroxy-2-piperidinyl)-2-oxopropyl)-, (2S-trans)-
4(3H)-Quinazolinone, 3-[3-(3-hydroxy-2-piperidinyl)-2-oxopropyl]- [ACD/Index Name]
febrifugin
Febrifugine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10677 [DBID]
NSC315535 [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: 508.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 261.1±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 82 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 216.7±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-012  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  956.6
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -17.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1336
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6410  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4826
   Biowin6 (MITI Non-Linear Model):   0.1116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3851
 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):  3.41E-008 Pa (2.56E-010 mm Hg)
  Log Koa (Koawin est  ): 17.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.9 
       Octanol/air (Koa) model:  2.77E+004 
   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 = 201.2768 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   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    :  66.26
      Log Koc:  1.821 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.331E+015  hours   (3.471E+014 days)
    Half-Life from Model Lake : 9.088E+016  hours   (3.787E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.19e-009       1.28         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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