ChemSpider 2D Image | PRX-03140 | C19H27N3O3S

PRX-03140

  • Molecular FormulaC19H27N3O3S
  • Average mass377.501 Da
  • Monoisotopic mass377.177307 Da
  • ChemSpider ID21377738

More details:






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

4-Hydroxy-7-isopropyl-6-oxo-N-[3-(1-piperidinyl)propyl]-6,7-dihydrothieno[2,3-b]pyridin-5-carboxamid [German] [ACD/IUPAC Name]
4-Hydroxy-7-isopropyl-6-oxo-N-[3-(1-piperidinyl)propyl]-6,7-dihydrothieno[2,3-b]pyridine-5-carboxamide [ACD/IUPAC Name]
4-Hydroxy-7-isopropyl-6-oxo-N-[3-(1-pipéridinyl)propyl]-6,7-dihydrothiéno[2,3-b]pyridine-5-carboxamide [French] [ACD/IUPAC Name]
6,7-dihydro-4-hydroxy-7-isopropyl-6-oxo-N-(3-(piperidin-1-yl)propyl)thieno(2,3-b)pyridine-5-carboxamide
7QGN8QXG7I
869493-21-0 [RN]
PRX-03140
Thieno[2,3-b]pyridine-5-carboxamide, 6,7-dihydro-4-hydroxy-7-(1-methylethyl)-6-oxo-N-[3-(1-piperidinyl)propyl]- [ACD/Index Name]
4-HYDROXY-7-ISOPROPYL-6-OXO-N-[3-(PIPERIDIN-1-YL)PROPYL]THIENO[2,3-B]PYRIDINE-5-CARBOXAMIDE
UNII:7QGN8QXG7I
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 566.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.2±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 298.3±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-016  (Modified Grain method)
    Subcooled liquid VP: 8.8E-014 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):  75.97
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16287 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -16.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9416
   Biowin2 (Non-Linear Model)     :   0.8728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1617  (months      )
   Biowin4 (Primary Survey Model) :   3.5554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1321
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2797
 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):  1.17E-011 Pa (8.8E-014 mm Hg)
  Log Koa (Koawin est  ): 18.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+005 
       Octanol/air (Koa) model:  5.82E+005 
   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 = 140.5050 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  539.1
      Log Koc:  2.732 

 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 = 0.872 (BCF = 7.456)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+015  hours   (4.195E+013 days)
    Half-Life from Model Lake : 1.098E+016  hours   (4.576E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.000145        1.6          1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.93e+003 hr




                    

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