ChemSpider 2D Image | LY2033298 | C13H14ClN3O2S

LY2033298

  • Molecular FormulaC13H14ClN3O2S
  • Average mass311.787 Da
  • Monoisotopic mass311.049530 Da
  • ChemSpider ID9711684

More details:

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

3-Amino-5-chlor-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methyl-thieno[2,3-b]pyridine-2-carboxamide
3-Amino-5-chloro-N-cyclopropyl-6-méthoxy-4-méthylthiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
886047-13-8 [RN]
LY2033298
MFCD12912423 [MDL number]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-5-chloro-N-cyclopropyl-6-methoxy-4-methyl- [ACD/Index Name]
[886047-13-8] [RN]
3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]picolinamide
More...

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

CCRIS 4693 [DBID]
nchembio.2007.55-comp5 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.5±0.1 g/cm3
Boiling Point: 534.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 61.74
ACD/KOC (pH 5.5): 612.68
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.35
ACD/KOC (pH 7.4): 817.20
Polar Surface Area: 105 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 211.4±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  44.19
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.290E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5797
   Biowin2 (Non-Linear Model)     :   0.5438
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9814  (months      )
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8858
 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):  2.08E-006 Pa (1.56E-008 mm Hg)
  Log Koa (Koawin est  ): 17.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44 
       Octanol/air (Koa) model:  8.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7628 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1053
      Log Koc:  3.022 

 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 = 1.441 (BCF = 27.61)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+013  hours   (1.053E+012 days)
    Half-Life from Model Lake : 2.757E+014  hours   (1.149E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.79e-008       1.24         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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