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Search term: MF = 'C_{13}H_{7}BrOS'
ChemSpider 2D Image | 10-Bromo-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one | C13H7BrOS

10-Bromo-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one

  • Molecular FormulaC13H7BrOS
  • Average mass291.163 Da
  • Monoisotopic mass289.940094 Da
  • ChemSpider ID645808

More details:

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

10-Brom-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-on [German] [ACD/IUPAC Name]
10-Bromo-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one [ACD/IUPAC Name]
10-Bromo-4H-benzo[4,5]cyclohepta[1,2-b]thiophén-4-one [French] [ACD/IUPAC Name]
34580-11-5 [RN]
4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one, 10-bromo- [ACD/Index Name]
10-bromo-4H-benzo[4,5]cyclohepta[b]thiophen-4-one

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

ZINC00173534 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 431.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.6±28.7 °C
Index of Refraction: 1.715
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.56
ACD/KOC (pH 5.5): 1629.19
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.56
ACD/KOC (pH 7.4): 1629.19
Polar Surface Area: 45 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 175.4±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.68E-005 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):  0.1448
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.569E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5696
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1159
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1572
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.00929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4327 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.957 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.528000 E-17 cm3/molecule-sec
      Half-Life =     0.325 Days (at 7E11 mol/cm3)
      Half-Life =      7.796 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3219
      Log Koc:  3.508 

 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 = 1.949 (BCF = 88.96)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.562E+004  hours   (1901 days)
    Half-Life from Model Lake : 4.978E+005  hours   (2.074E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0753          3.93         1000       
   Water     12.5            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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