ChemSpider 2D Image | 5-Bromo-2-chloro-3-thiophenecarbaldehyde | C5H2BrClOS

5-Bromo-2-chloro-3-thiophenecarbaldehyde

  • Molecular FormulaC5H2BrClOS
  • Average mass225.491 Da
  • Monoisotopic mass223.869812 Da
  • ChemSpider ID14634893

More details:

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

120759-16-2 [RN]
3-Thiophenecarboxaldehyde, 5-bromo-2-chloro- [ACD/Index Name]
5-Brom-2-chlor-3-thiophencarbaldehyd [German] [ACD/IUPAC Name]
5-Bromo-2-chloro-3-thiophenecarbaldehyde [ACD/IUPAC Name]
5-Bromo-2-chloro-3-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
5-Bromo-2-chlorothiophene-3-carbaldehyde
5-bromo-2-chloro-3-Thiophenecarboxaldehyde
MFCD24386913

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 255.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.3±3.0 kJ/mol
    Flash Point: 108.1±25.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.03
    ACD/KOC (pH 5.5): 933.64
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.03
    ACD/KOC (pH 7.4): 933.64
    Polar Surface Area: 45 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 118.7±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00391  (Modified Grain method)
    Subcooled liquid VP: 0.00967 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):  77.65
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  938.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -4.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6339
   Biowin6 (MITI Non-Linear Model):   0.5406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4609
 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):  1.29 Pa (0.00967 mm Hg)
  Log Koa (Koawin est  ): 7.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-006 
       Octanol/air (Koa) model:  3.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.4E-005 
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7665 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.43
      Log Koc:  1.676 

 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 = 1.660 (BCF = 45.71)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      410.5  hours   (17.1 days)
    Half-Life from Model Lake :       4604  hours   (191.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.34  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.10  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.553           14.4         1000       
   Water     19.1            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.498           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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