ChemSpider 2D Image | Methyl (4S)-3-isobutyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate | C20H22N2O4S

Methyl (4S)-3-isobutyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate

  • Molecular FormulaC20H22N2O4S
  • Average mass386.465 Da
  • Monoisotopic mass386.130035 Da
  • ChemSpider ID164785
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4S)-3-Isobutyl-6-méthyl-4-(3-nitrophényl)-4,7-dihydrothiéno[2,3-b]pyridine-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl (4S)-3-isobutyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate [ACD/IUPAC Name]
Methyl-(4S)-3-isobutyl-6-methyl-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridin-5-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-5-carboxylic acid, 4,7-dihydro-6-methyl-3-(2-methylpropyl)-4-(3-nitrophenyl)-, methyl ester, (4S)- [ACD/Index Name]
120056-57-7 [RN]
methyl(4s)-6-methyl-3-(2-methylpropyl)-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate
S-312-d
Thieno[2,3-b]pyridine-5-carboxylicacid, 4,7-dihydro-6-methyl-3-(2-methylpropyl)-4-(3-nitrophenyl)-, methyl ester,(4S)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.2±28.7 °C
Index of Refraction: 1.592
Molar Refractivity: 105.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3036.50
ACD/KOC (pH 5.5): 10819.50
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3038.19
ACD/KOC (pH 7.4): 10825.55
Polar Surface Area: 112 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 310.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-010  (Modified Grain method)
    Subcooled liquid VP: 3.42E-008 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):  1.724
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7029 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -6.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6412
   Biowin2 (Non-Linear Model)     :   0.6854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2653  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2185
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0236
 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):  4.56E-006 Pa (3.42E-008 mm Hg)
  Log Koa (Koawin est  ): 11.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  0.0955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.3324 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.668750 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.845 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.198E+005
      Log Koc:  5.078 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.862 (BCF = 728.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.295E+005  hours   (1.789E+004 days)
    Half-Life from Model Lake : 4.685E+006  hours   (1.952E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0287          0.816        1000       
   Water     14.1            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  14.2            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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