ChemSpider 2D Image | 2-chloromethylThiophene | C5H5ClS

2-chloromethylThiophene

  • Molecular FormulaC5H5ClS
  • Average mass132.611 Da
  • Monoisotopic mass131.980042 Da
  • ChemSpider ID63027

More details:

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

2-(Chlormethyl)thiophen [German] [ACD/IUPAC Name]
2-(Chloromethyl)thiophene [ACD/IUPAC Name]
2-(Chloromethyl)-thiophene
2-(Chlorométhyl)thiophène [French] [ACD/IUPAC Name]
212-150-6 [EINECS]
2-chloromethylThiophene
765-50-4 [RN]
Thiophene, 2-(chloromethyl)- [ACD/Index Name]
128539-36-6 [RN]
2-(1-chloro)-methyl thiophene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 178.6±15.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 76.1±7.1 °C
Index of Refraction: 1.559
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.82
ACD/KOC (pH 5.5): 611.45
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.82
ACD/KOC (pH 7.4): 611.45
Polar Surface Area: 28 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 106.6±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.481  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  525.3
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5730
   Biowin2 (Non-Linear Model)     :   0.3258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.1537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5278
 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):  58.4 Pa (0.438 mm Hg)
  Log Koa (Koawin est  ): 3.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-008 
       Octanol/air (Koa) model:  2.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-006 
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  1.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1835 E-12 cm3/molecule-sec
      Half-Life =     1.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.313 (BCF = 20.57)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.767  hours
    Half-Life from Model Lake :      115.8  hours   (4.826 days)

 Removal In Wastewater Treatment:
    Total removal:              34.15  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:               31.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.1             25.2         1000       
   Water     27.5            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.277           8.1e+003     0          
     Persistence Time: 330 hr

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