ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate | C14H12O3S

2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate

  • Molecular FormulaC14H12O3S
  • Average mass260.308 Da
  • Monoisotopic mass260.050720 Da
  • ChemSpider ID1025387

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

2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxoethyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Thiophènecarboxylate de 2-(4-méthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
2-(4-methylphenyl)-2-oxoethyl thiophene-2-carboxylate
2-oxo-2-(p-tolyl)ethyl thiophene-2-carboxylate
669757-67-9 [RN]
AC1LOC00
AGN-PC-0K25KQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41417865 [DBID]
MLS000548437 [DBID]
SMR000114703 [DBID]
ZINC00992493 [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: 438.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.8±24.6 °C
    Index of Refraction: 1.593
    Molar Refractivity: 70.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 305.40
    ACD/KOC (pH 5.5): 2090.63
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 305.40
    ACD/KOC (pH 7.4): 2090.63
    Polar Surface Area: 72 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 209.0±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-006  (Modified Grain method)
    Subcooled liquid VP: 4.03E-005 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):  52.85
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8593
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6668  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5476
   Biowin6 (MITI Non-Linear Model):   0.4671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3977
 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):  0.00537 Pa (4.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000558 
       Octanol/air (Koa) model:  0.000336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  0.0262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9778 E-12 cm3/molecule-sec
      Half-Life =     1.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  472.1
      Log Koc:  2.674 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.798 (BCF = 6.285)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.82E+004  hours   (2008 days)
    Half-Life from Model Lake : 5.259E+005  hours   (2.191E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.129           28.6         1000       
   Water     13.6            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.339           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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