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Search term: 43076-59-1 (Found by approved synonym)
ChemSpider 2D Image | 4-Chloro-2'-butyrothienone | C8H9ClOS

4-Chloro-2'-butyrothienone

  • Molecular FormulaC8H9ClOS
  • Average mass188.674 Da
  • Monoisotopic mass188.006256 Da
  • ChemSpider ID110106

More details:

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

1-Butanone, 4-chloro-1-(2-thienyl)- [ACD/Index Name]
256-076-2 [EINECS]
43076-59-1 [RN]
4-Chlor-1-(2-thienyl)-1-butanon [German] [ACD/IUPAC Name]
4-Chloro-1-(2-thienyl)-1-butanone [ACD/IUPAC Name]
4-Chloro-1-(2-thiényl)-1-butanone [French] [ACD/IUPAC Name]
4-chloro-1-(2-thienyl)butan-1-one
4-chloro-1-(thiophen-2-yl)butan-1-one
4-Chloro-2'-butyrothienone
MFCD00005447 [MDL number]
More...

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

125016_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
ZINC02563999 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 313.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.5±22.3 °C
Index of Refraction: 1.543
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 44.03
ACD/KOC (pH 5.5): 522.66
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 44.03
ACD/KOC (pH 7.4): 522.66
Polar Surface Area: 45 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 154.8±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00199  (Modified Grain method)
    Subcooled liquid VP: 0.00477 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):  232.7
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  638.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.123E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -3.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5532
   Biowin2 (Non-Linear Model)     :   0.1217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4426
   Biowin6 (MITI Non-Linear Model):   0.2539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2212
 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):  0.636 Pa (0.00477 mm Hg)
  Log Koa (Koawin est  ): 6.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E-006 
       Octanol/air (Koa) model:  9.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00017 
       Mackay model           :  0.000377 
       Octanol/air (Koa) model:  7.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2970 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.6
      Log Koc:  2.217 

 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 = 0.562 (BCF = 3.648)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      244.4  hours   (10.18 days)
    Half-Life from Model Lake :       2781  hours   (115.9 days)

 Removal In Wastewater Treatment:
    Total removal:               4.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.845           22.7         1000       
   Water     20.9            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.267           8.1e+003     0          
     Persistence Time: 987 hr

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