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Search term: MF = 'C_{14}H_{9}BrO_{2}S'
ChemSpider 2D Image | 7-Bromobenzo[de]thiochromen-3-yl acetate | C14H9BrO2S

7-Bromobenzo[de]thiochromen-3-yl acetate

  • Molecular FormulaC14H9BrO2S
  • Average mass321.189 Da
  • Monoisotopic mass319.950653 Da
  • ChemSpider ID845082

More details:

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

7-Brombenzo[de]thiochromen-3-yl-acetat [German] [ACD/IUPAC Name]
7-Bromobenzo[de]thiochromen-3-yl acetate [ACD/IUPAC Name]
Acétate de 7-bromobenzo[de]thiochromén-3-yle [French] [ACD/IUPAC Name]
Naphtho[1,8-bc]thiopyran-3-ol, 7-bromo-, acetate [ACD/Index Name]
31730-29-7 [RN]
C14H9BrO2S

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

ChemDiv3_005779 [DBID]
EU-0083486 [DBID]
ZINC00616733 [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: 467.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.3±28.7 °C
    Index of Refraction: 1.738
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1561.31
    ACD/KOC (pH 5.5): 6722.00
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1561.31
    ACD/KOC (pH 7.4): 6722.00
    Polar Surface Area: 52 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 64.9±5.0 dyne/cm
    Molar Volume: 193.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  1.674
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -3.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7226
   Biowin2 (Non-Linear Model)     :   0.1283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2346
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8463
 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):  0.00271 Pa (2.03E-005 mm Hg)
  Log Koa (Koawin est  ): 7.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  1.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0385 
       Mackay model           :  0.0814 
       Octanol/air (Koa) model:  0.00155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.2323 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.744 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.273400 E-17 cm3/molecule-sec
      Half-Life =     0.900 Days (at 7E11 mol/cm3)
      Half-Life =     21.599 Hrs
   Fraction sorbed to airborne particulates (phi): 0.06 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5066
      Log Koc:  3.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.567E-001  L/mol-sec
  Kb Half-Life at pH 8:      51.178  days   
  Kb Half-Life at pH 7:       1.401  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.673 (BCF = 470.7)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      143.2  hours   (5.968 days)
    Half-Life from Model Lake :       1713  hours   (71.37 days)

 Removal In Wastewater Treatment:
    Total removal:              49.74  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.06  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0343          0.795        1000       
   Water     15.4            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  8.79            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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