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ChemSpider 2D Image | Afloqualone | C16H14FN3O

Afloqualone

  • Molecular FormulaC16H14FN3O
  • Average mass283.300 Da
  • Monoisotopic mass283.112091 Da
  • ChemSpider ID1960

More details:

Featured data source
The Merck Index Online

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

4(3H)-Quinazolinone, 6-amino-2-(fluoromethyl)-3-(2-methylphenyl)- [ACD/Index Name]
56287-74-2 [RN]
6-Amino-2-(fluormethyl)-3-(2-methylphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
6-amino-2-(fluoromethyl)-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one
6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
6-Amino-2-(fluorométhyl)-3-(2-méthylphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
6-Amino-2-(fluoromethyl)-3-(2-methylphenyl)quinazolin-4(3H)-one
6-amino-2-(fluoromethyl)-3-(o-tolyl)quinazolin-4(3H)-one
Afloqualona [Spanish] [INN]
Afloqualone [INN] [JAN] [JP15] [Wiki]
More...

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

4831 [DBID]
CO4U2C8ORZ [DBID]
BRN 0819769 [DBID]
D01638 [DBID]
HQ 495 [DBID]
HQ-495 [DBID]
QA-3735 [DBID]
UNII:CO4U2C8ORZ [DBID]
UNII-CO4U2C8ORZ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203012]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203012]

    • Bio Activity:

      Afloqualone is a agonist of GABA receptor .; Target: GABA Receptor; in vitro: Afloqualone is a quinazolinone family GABAergic drug.; Afloqualone is an analogue of methaqualone. MedChem Express HY-B1833
      GABA Receptor MedChem Express HY-B1833
      Membrane Tranporter/Ion Channel MedChem Express HY-B1833
      Membrane Tranporter/Ion Channel; Neuronal Signaling; MedChem Express HY-B1833

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.7±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 78.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.03
ACD/KOC (pH 5.5): 181.15
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.04
ACD/KOC (pH 7.4): 181.40
Polar Surface Area: 59 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 216.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-009  (Modified Grain method)
    Subcooled liquid VP: 3.06E-007 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):  21
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.337E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6437
   Biowin2 (Non-Linear Model)     :   0.5859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0040
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0234
 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):  4.08E-005 Pa (3.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0735 
       Octanol/air (Koa) model:  6.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.726 
       Mackay model           :  0.855 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2386 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.791 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7938
      Log Koc:  3.900 

 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 = 1.882 (BCF = 76.2)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.08E+008  hours   (2.117E+007 days)
    Half-Life from Model Lake : 5.542E+009  hours   (2.309E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       6.84e-005       3.94         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.604           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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