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Search term: 133659-14-0 (Found by approved synonym)
ChemSpider 2D Image | 5-Chloro-4-methoxy-3-thiophenecarboxylic acid | C6H5ClO3S

5-Chloro-4-methoxy-3-thiophenecarboxylic acid

  • Molecular FormulaC6H5ClO3S
  • Average mass192.620 Da
  • Monoisotopic mass191.964798 Da
  • ChemSpider ID2058638

More details:

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

133659-14-0 [RN]
3-Thiophenecarboxylic acid, 5-chloro-4-methoxy- [ACD/Index Name]
5-Chlor-4-methoxy-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-Chloro-4-methoxy-3-thiophenecarboxylic acid [ACD/IUPAC Name]
5-Chloro-4-Methoxythiophene-3-Carboxylic Acid
Acide 5-chloro-4-méthoxy-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
[133659-14-0] [RN]
2-Chloro-3-methoxythiophene-4-carboxylic acid
3-Carboxy-5-chloro-4-methoxythiophene
3-Thiophenecarboxylicacid, 5-chloro-4-methoxy-
More...

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

MFCD00067999 [DBID]
CCRIS 4693 [DBID]
Maybridge4_002389 [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: 309.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 141.0±26.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 43.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.58
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 127.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000134  (Modified Grain method)
    Subcooled liquid VP: 0.000909 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):  409
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.304E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7822
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7261
   Biowin6 (MITI Non-Linear Model):   0.6577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7024
 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):  0.121 Pa (0.000909 mm Hg)
  Log Koa (Koawin est  ): 9.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-005 
       Octanol/air (Koa) model:  0.000612 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000893 
       Mackay model           :  0.00198 
       Octanol/air (Koa) model:  0.0467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0062 E-12 cm3/molecule-sec
      Half-Life =     5.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.15E+005  hours   (1.312E+004 days)
    Half-Life from Model Lake : 3.436E+006  hours   (1.432E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0215          128          1000       
   Water     16.9            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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