ChemSpider 2D Image | Elvitegravir | C23H23ClFNO5

Elvitegravir

  • Molecular FormulaC23H23ClFNO5
  • Average mass447.884 Da
  • Monoisotopic mass447.124878 Da
  • ChemSpider ID4441060
  • defined stereocentres - 1 of 1 defined stereocentres


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3-Quinolinecarboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo- [ACD/Index Name]
6-(3-Chlor-2-fluorbenzyl)-1-[(2S)-1-hydroxy-3-methyl-2-butanyl]-7-methoxy-4-oxo-1,4-dihydro-3-chinolincarbonsäure [German] [ACD/IUPAC Name]
6-(3-Chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methyl-2-butanyl]-7-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid [ACD/IUPAC Name]
6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
697761-98-1 [RN]
Acide 6-(3-chloro-2-fluorobenzyl)-1-[(2S)-1-hydroxy-3-méthyl-2-butanyl]-7-méthoxy-4-oxo-1,4-dihydro-3-quinoléinecarboxylique [French] [ACD/IUPAC Name]
elvitégravir [French] [INN]
Elvitegravirum [Latin] [INN]
(S)-6-(3-CHLORO-2-FLUOROBENZYL)-1-(1-HYDROXY-3-METHYLBUTAN-2-YL)-7-METHOXY-4-OXO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GS-9137 [DBID]
JTK-303 [DBID]
AIDS241767 [DBID]
AIDS-241767 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 623.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 330.9±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 113.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 434.70
ACD/KOC (pH 5.5): 2086.38
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 9.41
ACD/KOC (pH 7.4): 45.17
Polar Surface Area: 87 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 329.9±3.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-015  (Modified Grain method)
    Subcooled liquid VP: 6.3E-013 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):  0.6016
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9445 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -17.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2385
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7102  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0855
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7523
 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):  8.4E-011 Pa (6.3E-013 mm Hg)
  Log Koa (Koawin est  ): 21.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+004 
       Octanol/air (Koa) model:  1.23E+009 
   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 = 196.0813 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  176.4
      Log Koc:  2.246 

 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: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.979E+015  hours   (3.741E+014 days)
    Half-Life from Model Lake : 9.795E+016  hours   (4.081E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       5.25e-007       1.3          1000       
   Water     3.63            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  4.89            3.89e+004    0          
     Persistence Time: 8.52e+003 hr




                    

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