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Search term: 28424-61-5 (Found by synonym)
ChemSpider 2D Image | (2E)-3-(2-Thienyl)acryloyl chloride | C7H5ClOS

(2E)-3-(2-Thienyl)acryloyl chloride

  • Molecular FormulaC7H5ClOS
  • Average mass172.632 Da
  • Monoisotopic mass171.974960 Da
  • ChemSpider ID9438792

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Thienyl)acryloyl chloride [ACD/IUPAC Name]
(2E)-3-(2-Thienyl)acryloylchlorid [German] [ACD/IUPAC Name]
(2E)-3-(thiophen-2-yl)prop-2-enoyl chloride
2-Propenoyl chloride, 3-(2-thienyl)-, (2E)- [ACD/Index Name]
Chlorure de (2E)-3-(2-thiényl)acryloyle [French] [ACD/IUPAC Name]
(2E)-3-(2-Thienyl)acryloylchlorid [ACD/IUPAC Name]
(2E)-3-(2-thienyl)prop-2-enoyl chloride
(2E)-3-thien-2-ylacryloyl chloride
(E)-3-Thiophen-2-yl-acryloyl chloride
(E)-3-thiophen-2-ylprop-2-enoyl chloride
More...

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

e2 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 268.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.3±20.4 °C
    Index of Refraction: 1.625
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.65
    ACD/KOC (pH 5.5): 762.65
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.65
    ACD/KOC (pH 7.4): 762.65
    Polar Surface Area: 45 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 128.4±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0147  (Modified Grain method)
    Subcooled liquid VP: 0.0239 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):  2468
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  573.37 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -3.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6654
   Biowin2 (Non-Linear Model)     :   0.6358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.1150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4027
 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):  3.19 Pa (0.0239 mm Hg)
  Log Koa (Koawin est  ): 5.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-007 
       Octanol/air (Koa) model:  2.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-005 
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  2.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6997 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.3597 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.472 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.093 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.16
      Log Koc:  1.969 

 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 = 0.548 (BCF = 3.531)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      91.52  hours   (3.813 days)
    Half-Life from Model Lake :       1109  hours   (46.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.865           6.67         1000       
   Water     36.9            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 375 hr

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