ChemSpider 2D Image | MFCD04967227 | C12H10OS

MFCD04967227

  • Molecular FormulaC12H10OS
  • Average mass202.272 Da
  • Monoisotopic mass202.045242 Da
  • ChemSpider ID5380109

More details:

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

2-Thiophenecarboxaldehyde, 5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
5-Benzyl-2-thiophenecarbaldehyde [ACD/IUPAC Name]
5-Benzyl-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
5-benzylthiophene-2-carbaldehyde
5-Benzyl-thiophene-2-carbaldehyde
83322-23-0 [RN]
MFCD04967227
5-Benzyl-2-thiophenecarboxaldehyde
5-benzylthiophene-2-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02534268 [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: 337.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 126.0±11.8 °C
    Index of Refraction: 1.633
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 244.67
    ACD/KOC (pH 5.5): 1783.82
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 244.67
    ACD/KOC (pH 7.4): 1783.82
    Polar Surface Area: 45 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 170.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000434 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):  24.92
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.971E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -4.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1186
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5236
   Biowin6 (MITI Non-Linear Model):   0.5365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3870
 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):  0.0579 Pa (0.000434 mm Hg)
  Log Koa (Koawin est  ): 8.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-005 
       Octanol/air (Koa) model:  5.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00187 
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  0.00454 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4552 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1209
      Log Koc:  3.082 

 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 = 2.215 (BCF = 164)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1283  hours   (53.44 days)
    Half-Life from Model Lake : 1.411E+004  hours   (587.9 days)

 Removal In Wastewater Treatment:
    Total removal:              21.50  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           8.43         1000       
   Water     17.1            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.46            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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