ChemSpider 2D Image | 2-Bromo-3-iodothiophene | C4H2BrIS

2-Bromo-3-iodothiophene

  • Molecular FormulaC4H2BrIS
  • Average mass288.932 Da
  • Monoisotopic mass287.810516 Da
  • ChemSpider ID9110351

More details:

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

2-Brom-3-iodthiophen [German] [ACD/IUPAC Name]
2-Bromo-3-iodothiophene [ACD/IUPAC Name]
2-Bromo-3-iodothiophène [French] [ACD/IUPAC Name]
Thiophene, 2-bromo-3-iodo- [ACD/Index Name]
[24287-92-1] [RN]
24287-92-1 [RN]
2-Bromo-3-Iodothiophene (en)
70529-45-2 [RN]
MFCD08234871 [MDL number]

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

Density: 2.5±0.1 g/cm3
Boiling Point: 252.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 106.2±21.8 °C
Index of Refraction: 1.699
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.51
ACD/KOC (pH 5.5): 1579.93
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.51
ACD/KOC (pH 7.4): 1579.93
Polar Surface Area: 28 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 117.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
    Subcooled liquid VP: 0.0218 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):  7.048
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.041E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -1.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2590
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3482
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  2.91 Pa (0.0218 mm Hg)
  Log Koa (Koawin est  ): 5.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-005 
       Mackay model           :  8.26E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8009 E-12 cm3/molecule-sec
      Half-Life =     5.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.2
      Log Koc:  2.381 

 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 = 2.280 (BCF = 190.6)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.42  hours
    Half-Life from Model Lake :      201.7  hours   (8.403 days)

 Removal In Wastewater Treatment:
    Total removal:              31.94  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    23.13  percent
    Total to Air:                8.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.28            143          1000       
   Water     11.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  1.95            8.1e+003     0          
     Persistence Time: 990 hr

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