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Search term: MF = 'C_{16}H_{10}N_{2}O_{3}S'
ChemSpider 2D Image | 4-(4-Formyl-2-pyrimidinyl)phenyl 2-thiophenecarboxylate | C16H10N2O3S

4-(4-Formyl-2-pyrimidinyl)phenyl 2-thiophenecarboxylate

  • Molecular FormulaC16H10N2O3S
  • Average mass310.327 Da
  • Monoisotopic mass310.041199 Da
  • ChemSpider ID1231377

More details:

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

2-Thiophènecarboxylate de 4-(4-formyl-2-pyrimidinyl)phényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-(4-formyl-2-pyrimidinyl)phenyl ester [ACD/Index Name]
4-(4-Formyl-2-pyrimidinyl)phenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
4-(4-Formyl-2-pyrimidinyl)phenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-formylpyrimidin-2-yl)phenyl thiophene-2-carboxylate
477870-92-1 [RN]
MFCD02185965 [MDL number]

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

ZINC01406428 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 421.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.0±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 83.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.25
    ACD/KOC (pH 5.5): 961.95
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.25
    ACD/KOC (pH 7.4): 961.95
    Polar Surface Area: 97 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 225.7±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  117.5
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1058.2 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 :   7.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -10.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0586
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6180
   Biowin6 (MITI Non-Linear Model):   0.4596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2716
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  1.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.2562 E-12 cm3/molecule-sec
      Half-Life =     0.379 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  741.2
      Log Koc:  2.870 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.965E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.234  days   
  Kb Half-Life at pH 7:     202.340  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.066 (BCF = 11.64)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+009  hours   (5.944E+007 days)
    Half-Life from Model Lake : 1.556E+010  hours   (6.484E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       3.99e-005       9.08         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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