ChemSpider 2D Image | talviraline | C15H20N2O3S2

talviraline

  • Molecular FormulaC15H20N2O3S2
  • Average mass340.461 Da
  • Monoisotopic mass340.091522 Da
  • ChemSpider ID2272086

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3,4-Dihydro-7-methoxy-2-((methylthio)methyl)-3-thioxo-1(2H)-quninoxalinecarboxylic Acid 1-Methylethyl Ester
(2S)-7-Méthoxy-2-[(méthylsulfanyl)méthyl]-3-thioxo-3,4-dihydro-1(2H)-quinoxalinecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
1(2H)-Quinoxalinecarboxylic acid, 3,4-dihydro-7-methoxy-2-[(methylthio)methyl]-3-thioxo-, 1-methylethyl ester, (2S)- [ACD/Index Name]
1(2H)-quinoxalinecarboxylic acid, 3-mercapto-7-methoxy-2-[(methylthio)methyl]-, 1-methylethyl ester, (2S)-
163451-80-7 [RN]
169312-27-0 [RN]
Isopropyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydro-1(2H)-quinoxalinecarboxylate [ACD/IUPAC Name]
Isopropyl-(2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydro-1(2H)-chinoxalincarboxylat [German] [ACD/IUPAC Name]
propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylquinoxaline-1(2H)-carboxylate
propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
More...

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

7521 [DBID]
AIDS006671 [DBID]
AIDS-006671 [DBID]
HBY 097 [DBID]
HBY-097 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.7±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 92.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 317.30
ACD/KOC (pH 5.5): 2148.58
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 316.52
ACD/KOC (pH 7.4): 2143.29
Polar Surface Area: 108 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 261.9±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-007 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):  27.2
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0071
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0151
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2588
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.2104 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.1
      Log Koc:  2.523 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.698E-028  L/mol-sec
  Kb Half-Life at pH 8: 1.294E+026  years  
  Kb Half-Life at pH 7: 1.294E+027  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.477 (BCF = 30.02)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.45E+009  hours   (3.104E+008 days)
    Half-Life from Model Lake : 8.128E+010  hours   (3.387E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.3e-005        1.05         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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