ChemSpider 2D Image | Capravirine | C20H20Cl2N4O2S

Capravirine

  • Molecular FormulaC20H20Cl2N4O2S
  • Average mass451.369 Da
  • Monoisotopic mass450.068390 Da
  • ChemSpider ID1717

More details:






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

{5-[(3,5-Dichlorophenyl)sulfanyl]-4-isopropyl-1-(4-pyridinylmethyl)-1H-imidazol-2-yl}methyl carbamate [ACD/IUPAC Name]
{5-[(3,5-Dichlorophenyl)sulfanyl]-4-isopropyl-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
{5-[(3,5-Dichlorphenyl)sulfanyl]-4-isopropyl-1-(4-pyridinylmethyl)-1H-imidazol-2-yl}methylcarbamat [German] [ACD/IUPAC Name]
178979-85-6 [RN]
1H-Imidazole-2-methanol, 5-[(3,5-dichlorophenyl)thio]-4-(1-methylethyl)-1-(4-pyridinylmethyl)-, carbamate (ester) [ACD/Index Name]
5-((3,5-Dichlorophenyl)thio)-4-(1-methylethyl)-1-(4-pyridinylmethyl)-1H-imidazole-2-methanol Carbamate (Ester)
Capravirine [USAN] [Wiki]
Carbamate de {5-[(3,5-dichlorophényl)sulfanyl]-4-isopropyl-1-(4-pyridinylméthyl)-1H-imidazol-2-yl}méthyle [French] [ACD/IUPAC Name]
{5-[(3,5-dichlorophenyl)sulfanyl]-4-(propan-2-yl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
1H-Imidazole-2-methanol, 5-((3,5-dichlorophenyl)thio)-4-(1-methylethyl)-1-(4-pyridinylmethyl)-, carbamate (ester)
More...

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

S 1153 [DBID]
AG 1549 [DBID]
AG-1549 [DBID]
AIDS058025 [DBID]
AIDS-058025 [DBID]
D03371 [DBID]
S-1153 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 646.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.5±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 117.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 387.25
ACD/KOC (pH 5.5): 2083.91
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 704.90
ACD/KOC (pH 7.4): 3793.28
Polar Surface Area: 108 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 321.0±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-013  (Modified Grain method)
    Subcooled liquid VP: 1.58E-010 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):  0.7526
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3502 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.056E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -14.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1475
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4528  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7581
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2506
 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):  2.11E-008 Pa (1.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  4.51E+007 
   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 =  53.5319 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 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    :  9.701E+005
      Log Koc:  5.987 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.367E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.345  years  
  Kb Half-Life at pH 7:      23.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.437 (BCF = 2733)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.987E+013  hours   (1.661E+012 days)
    Half-Life from Model Lake : 4.349E+014  hours   (1.812E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       3.87e-007       4.8          1000       
   Water     2.22            4.32e+003    1000       
   Soil      74.1            8.64e+003    1000       
   Sediment  23.6            3.89e+004    0          
     Persistence Time: 1.06e+004 hr




                    

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