Found 535 results

Search term: MF = 'C_{12}H_{9}ClO_{2}S'
ChemSpider 2D Image | 4-Chloro-3-methylphenyl 2-thiophenecarboxylate | C12H9ClO2S

4-Chloro-3-methylphenyl 2-thiophenecarboxylate

  • Molecular FormulaC12H9ClO2S
  • Average mass252.717 Da
  • Monoisotopic mass252.001175 Da
  • ChemSpider ID786773

More details:

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

2-Thiophènecarboxylate de 4-chloro-3-méthylphényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-chloro-3-methylphenyl ester [ACD/Index Name]
4-Chlor-3-methylphenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Chloro-3-methylphenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
4-Chloro-3-methylphenyl thiophene-2-carboxylate
(4-chloro-3-methylphenyl) thiophene-2-carboxylate
663947-14-6 [RN]
AC1LI75F
AGN-PC-0JXSQ3
AKOS003046702
More...

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

AG-690/12887366 [DBID]
ZINC00477391 [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: 348.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 164.7±25.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 954.70
    ACD/KOC (pH 5.5): 4727.02
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 954.70
    ACD/KOC (pH 7.4): 4727.02
    Polar Surface Area: 55 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 190.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000179 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):  7.839
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -3.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.8871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4010
   Biowin6 (MITI Non-Linear Model):   0.1802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3387
 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):  0.0239 Pa (0.000179 mm Hg)
  Log Koa (Koawin est  ): 7.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00452 
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.000968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3562 E-12 cm3/molecule-sec
      Half-Life =     1.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2455
      Log Koc:  3.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.850E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.711  days   
  Kb Half-Life at pH 7:     117.107  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.424 (BCF = 265.3)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      164.9  hours   (6.871 days)
    Half-Life from Model Lake :       1932  hours   (80.51 days)

 Removal In Wastewater Treatment:
    Total removal:              33.05  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.50  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.791           24.8         1000       
   Water     16.5            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  4.47            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement