ChemSpider 2D Image | 1-Phenylethyl 2,6-dimethyl-5-nitro-4-(thieno[3,2-c]pyridin-3-yl)-1,4-dihydro-3-pyridinecarboxylate | C23H21N3O4S

1-Phenylethyl 2,6-dimethyl-5-nitro-4-(thieno[3,2-c]pyridin-3-yl)-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC23H21N3O4S
  • Average mass435.496 Da
  • Monoisotopic mass435.125275 Da
  • ChemSpider ID115006

More details:

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

1-Phenylethyl 2,6-dimethyl-5-nitro-4-(thieno[3,2-c]pyridin-3-yl)-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
1-Phenylethyl-2,6-dimethyl-5-nitro-4-(thieno[3,2-c]pyridin-3-yl)-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
2,6-Diméthyl-5-nitro-4-(thiéno[3,2-c]pyridin-3-yl)-1,4-dihydro-3-pyridinecarboxylate de 1-phényléthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-thieno(3,2-c)pyridin-3-yl-, 1-phenylethyl ester
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-, 1-phenylethyl ester [ACD/Index Name]
1,4-Dihydro-2,6-dimethyl-5-nitro-4-thieno-(3,2-c)pyridin-3-yl-3-pyridinecarboxylic acid
1,4-DIHYDRO-2,6-DIMETHYL-5-NITRO-4-THIENO-[3,2-C](PYRIDIN-3-YL)-3-PYRIDINECARBOXYLIC ACID
123250-77-1 [RN]
3-Pyridinecarboxylicacid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-,1-phenylethyl ester

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

LY 249933 [DBID]
LY-249933 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 610.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 119.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2138.82
ACD/KOC (pH 5.5): 8120.85
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2425.44
ACD/KOC (pH 7.4): 9209.12
Polar Surface Area: 125 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 320.3±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  1.426
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.228 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 :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.018E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0510
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1508
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2575
 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):  3.64E-008 Pa (2.73E-010 mm Hg)
  Log Koa (Koawin est  ): 18.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  82.4 
       Octanol/air (Koa) model:  1.21E+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 = 180.7132 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.133124 E-17 cm3/molecule-sec
      Half-Life =     0.141 Days (at 7E11 mol/cm3)
      Half-Life =      3.382 Hrs
   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    :  2.219E+006
      Log Koc:  6.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.949E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.269  years  
  Kb Half-Life at pH 7:     112.692  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.662 (BCF = 459)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+013  hours   (4.389E+011 days)
    Half-Life from Model Lake : 1.149E+014  hours   (4.788E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       4.43e-006       1            1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.75            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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