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Search term: MF = 'C_{15}H_{11}BrN_{2}O_{2}S'
ChemSpider 2D Image | 3-Amino-2-(4-bromobenzoyl)-4-methylthieno[2,3-b]pyridin-6(7H)-one | C15H11BrN2O2S

3-Amino-2-(4-bromobenzoyl)-4-methylthieno[2,3-b]pyridin-6(7H)-one

  • Molecular FormulaC15H11BrN2O2S
  • Average mass363.229 Da
  • Monoisotopic mass361.972443 Da
  • ChemSpider ID912112

More details:

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

3-Amino-2-(4-brombenzoyl)-4-methylthieno[2,3-b]pyridin-6(7H)-on [German] [ACD/IUPAC Name]
3-Amino-2-(4-bromobenzoyl)-4-methylthieno[2,3-b]pyridin-6(7H)-one [ACD/IUPAC Name]
3-Amino-2-(4-bromobenzoyl)-4-méthylthiéno[2,3-b]pyridin-6(7H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridin-6(7H)-one, 3-amino-2-(4-bromobenzoyl)-4-methyl- [ACD/Index Name]
3-amino-2-[(4-bromophenyl)carbonyl]-4-methyl-7-hydrothiopheno[2,3-b]pyridin-6-one

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

CBDivE_006657 [DBID]
ZINC00754747 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 665.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.3±31.5 °C
Index of Refraction: 1.689
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.67
ACD/KOC (pH 5.5): 1366.87
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.66
ACD/KOC (pH 7.4): 1366.76
Polar Surface Area: 100 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 226.1±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-011  (Modified Grain method)
    Subcooled liquid VP: 5.76E-009 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):  70.09
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  283.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -14.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4470
   Biowin2 (Non-Linear Model)     :   0.0290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0466  (months      )
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0785
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9363
 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):  7.68E-007 Pa (5.76E-009 mm Hg)
  Log Koa (Koawin est  ): 17.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91 
       Octanol/air (Koa) model:  2.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1077 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.735 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1040
      Log Koc:  3.017 

 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 = 0.137 (BCF = 1.371)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.165E+013  hours   (1.319E+012 days)
    Half-Life from Model Lake : 3.453E+014  hours   (1.439E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       5.34e-008       6.8          1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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