ChemSpider 2D Image | 5-(2-Methoxyphenyl)-2-thiophenecarbaldehyde | C12H10O2S

5-(2-Methoxyphenyl)-2-thiophenecarbaldehyde

  • Molecular FormulaC12H10O2S
  • Average mass218.272 Da
  • Monoisotopic mass218.040146 Da
  • ChemSpider ID2823560

More details:

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

2-Thiophenecarboxaldehyde, 5-(2-methoxyphenyl)- [ACD/Index Name]
5-(2-Methoxyphenyl)-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
5-(2-Methoxyphenyl)-2-thiophenecarbaldehyde [ACD/IUPAC Name]
5-(2-Méthoxyphényl)-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
5-(2-Methoxyphenyl)thiophene-2-carbaldehyde
[479243-27-1] [RN]
479243-27-1 [RN]
5-(2-methoxyphenyl)-2-Thiophenecarboxaldehyde
5-(2-Methoxy-phenyl)-thiophene-2-carbaldehyde
87413-09-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04312911 [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: 338.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 158.4±25.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 62.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.57
    ACD/KOC (pH 5.5): 1112.88
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.57
    ACD/KOC (pH 7.4): 1112.88
    Polar Surface Area: 55 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 179.9±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  46.08
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -5.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0602
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7191
   Biowin6 (MITI Non-Linear Model):   0.7371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4845
 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):  0.0133 Pa (9.97E-005 mm Hg)
  Log Koa (Koawin est  ): 9.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5220 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.2
      Log Koc:  2.687 

 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 = 1.899 (BCF = 79.25)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.613E+004  hours   (1089 days)
    Half-Life from Model Lake : 2.852E+005  hours   (1.188E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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           6.66         1000       
   Water     14.9            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.812           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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