ChemSpider 2D Image | Albaconazole | C20H16ClF2N5O2

Albaconazole

  • Molecular FormulaC20H16ClF2N5O2
  • Average mass431.823 Da
  • Monoisotopic mass431.096069 Da
  • ChemSpider ID181045
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

187949-02-6 [RN]
4(3H)-Quinazolinone, 7-chloro-3-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]- [ACD/Index Name]
7-Chlor-3-[(2R,3R)-3-(2,4-difluorphenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
7-chloro-3-((1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl)quinazolin-4(3h)-one
7-Chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-4(3H)-quinazolinone [ACD/IUPAC Name]
7-Chloro-3-[(2R,3R)-3-(2,4-difluorophényl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
8195
Albaconazole [INN] [USAN]
YDW24Y8IAB
[187949-02-6]
More...

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

UR-9825 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 658.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 352.3±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 108.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.62
ACD/KOC (pH 5.5): 717.35
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.85
ACD/KOC (pH 7.4): 719.74
Polar Surface Area: 84 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 290.2±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-014  (Modified Grain method)
    Subcooled liquid VP: 6.29E-012 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):  30.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  772.41 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.475E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -15.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1632
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9915  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2712
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9584
 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):  8.39E-010 Pa (6.29E-012 mm Hg)
  Log Koa (Koawin est  ): 18.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E+003 
       Octanol/air (Koa) model:  2.55E+005 
   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 = 106.3235 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   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    :  2.67E+005
      Log Koc:  5.426 

 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 = 0.931 (BCF = 8.533)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.912E+014  hours   (1.63E+013 days)
    Half-Life from Model Lake : 4.268E+015  hours   (1.778E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       2.78e-006       2.35         1000       
   Water     20.2            4.32e+003    1000       
   Soil      79.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 3.35e+003 hr




                    

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