ChemSpider 2D Image | 5-Chloro-4-methoxy-3-thiophenecarbonyl chloride | C6H4Cl2O2S

5-Chloro-4-methoxy-3-thiophenecarbonyl chloride

  • Molecular FormulaC6H4Cl2O2S
  • Average mass211.066 Da
  • Monoisotopic mass209.930908 Da
  • ChemSpider ID2058640

More details:

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

175137-49-2 [RN]
3-Thiophenecarbonyl chloride, 5-chloro-4-methoxy- [ACD/Index Name]
5-Chlor-4-methoxy-3-thiophencarbonylchlorid [German] [ACD/IUPAC Name]
5-Chloro-4-methoxy-3-thiophenecarbonyl chloride [ACD/IUPAC Name]
5-Chloro-4-Methoxythiophene-3-Carbonyl Chloride
5-Chloro-4-methoxythiophene-3-carbonyl-chloride
Chlorure de 5-chloro-4-méthoxy-3-thiophènecarbonyle [French] [ACD/IUPAC Name]
3-Thiophenecarbonyl chloride, 5-chloro-4-methoxy- (9CI)
3-THIOPHENECARBONYLCHLORIDE, 5-CHLORO-4-METHOXY-
5-Chloro-4-methoxy-thiophene-3-carbonyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00068000 [DBID]
CCRIS 4693 [DBID]
ZINC02170094 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 281.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 124.2±25.9 °C
    Index of Refraction: 1.572
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.10
    ACD/KOC (pH 5.5): 531.69
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.10
    ACD/KOC (pH 7.4): 531.69
    Polar Surface Area: 55 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 141.3±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00267  (Modified Grain method)
    Subcooled liquid VP: 0.00743 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):  778.3
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2790.5 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 :   3.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.527E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -3.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.5608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4368
 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):  0.991 Pa (0.00743 mm Hg)
  Log Koa (Koawin est  ): 5.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  1.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  1.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8441 E-12 cm3/molecule-sec
      Half-Life =     5.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.59
      Log Koc:  1.526 

 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 = 0.826 (BCF = 6.702)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      272.4  hours   (11.35 days)
    Half-Life from Model Lake :       3093  hours   (128.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       2.72            139          1000       
   Water     30.6            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 829 hr

    Click to predict properties on the Chemicalize site


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