ChemSpider 2D Image | Methyl 4-(5-formyl-2-thienyl)benzoate | C13H10O3S

Methyl 4-(5-formyl-2-thienyl)benzoate

  • Molecular FormulaC13H10O3S
  • Average mass246.282 Da
  • Monoisotopic mass246.035065 Da
  • ChemSpider ID2044035

More details:

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

4-(5-Formyl-2-thiényl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(5-formyl-2-thienyl)-, methyl ester [ACD/Index Name]
Methyl 4-(5-formyl-2-thienyl)benzoate [ACD/IUPAC Name]
Methyl-4-(5-formyl-2-thienyl)benzoat [German] [ACD/IUPAC Name]
[639816-37-8] [RN]
2-Formyl-5-[4-(methoxycarbonyl)phenyl]thiophene
4-(5-Formyl-2-thienyl)benzoic acid methyl ester
4-(5-Formyl-thiophen-2-yl)-benzoic acid methyl ester
5-[4-(Methoxycarbonyl)phenyl]-2-thenaldehyde
5-[4-(Methoxycarbonyl)phenyl]-2-thenaldehyde, 2-Formyl-5-[4-(methoxycarbonyl)phenyl]thiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03883298 [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: 410.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 201.9±27.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.04
    ACD/KOC (pH 5.5): 1415.09
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.04
    ACD/KOC (pH 7.4): 1415.09
    Polar Surface Area: 72 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 193.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-006  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  52.7
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -6.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0891
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8174  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7843
   Biowin6 (MITI Non-Linear Model):   0.7934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4784
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00323 Pa (2.42E-005 mm Hg)
  Log Koa (Koawin est  ): 9.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00093 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0325 
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6358 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  313.5
      Log Koc:  2.496 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.710 (BCF = 51.26)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+005  hours   (1.061E+004 days)
    Half-Life from Model Lake : 2.777E+006  hours   (1.157E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0612          10.9         1000       
   Water     17.1            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.367           3.24e+003    0          
     Persistence Time: 746 hr

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