ChemSpider 2D Image | Ravuconazole | C22H17F2N5OS

Ravuconazole

  • Molecular FormulaC22H17F2N5OS
  • Average mass437.465 Da
  • Monoisotopic mass437.112183 Da
  • ChemSpider ID411041
  • defined stereocentres - 2 of 2 defined stereocentres


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182760-06-1 [RN]
4-{2-[(2R,3R)-3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitrile [ACD/IUPAC Name]
4-{2-[(2R,3R)-3-(2,4-Difluorophényl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitrile [French] [ACD/IUPAC Name]
4-{2-[(2r,3r)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1h-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
4-{2-[(2R,3R)-3-(2,4-Difluorphenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-1,3-thiazol-4-yl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-thiazolyl]- [ACD/Index Name]
BMS-207,147
Ravuconazole [INN] [Wiki]
[182760-06-1] [RN]
1329499-27-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS057176 [DBID]
AIDS-057176 [DBID]
BMS 207147 [DBID]
BMS-207147 [DBID]
CCRIS 4693 [DBID]
D02556 [DBID]
ER 30346 [DBID]
ER-30346 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of triazoles that is 1-butyl-1H-1,2,4-triazole in which the butyl group is substituted at positions 2, 2, and 3 by hydroxy, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol- 2-yl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme involved in sterol synthesis, resulting in lysis of the fungal cell wa ll and fungal cell death. (NCIO4) ChEBI CHEBI:143825

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

Density: 1.4±0.1 g/cm3
Boiling Point: 674.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 362.0±34.3 °C
Index of Refraction: 1.666
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.00
ACD/KOC (pH 5.5): 1575.65
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.67
ACD/KOC (pH 7.4): 1580.79
Polar Surface Area: 116 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 316.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-015  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.6248
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6494 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.113E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -15.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9030
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2931
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5874
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 19.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  2.52E+006 
   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 =  17.7533 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.230 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    :  2.02E+006
      Log Koc:  6.305 

 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 = 2.177 (BCF = 150.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.348E+013  hours   (3.895E+012 days)
    Half-Life from Model Lake :  1.02E+015  hours   (4.249E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       2.46e-005       14.5         1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.87e+003 hr




                    

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