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


More details:



Featured data source



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

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]
194798-96-4 [RN]
More...

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]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-19523]
    • Safety:

      20/21/36/37/39 Novochemy [NC-19523]
      36/37/38 Novochemy [NC-19523]
      GHS07; GHS09 Novochemy [NC-19523]
      H332; H403 Novochemy [NC-19523]
      P332+P313; P305+P351+P338 Novochemy [NC-19523]
      R52/53 Novochemy [NC-19523]
      Warning Novochemy [NC-19523]

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

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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