ChemSpider 2D Image | 2-thien-2-ylbenzaldehyde | C11H8OS

2-thien-2-ylbenzaldehyde

  • Molecular FormulaC11H8OS
  • Average mass188.246 Da
  • Monoisotopic mass188.029587 Da
  • ChemSpider ID2074435

More details:

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

2-(2-Thienyl)benzaldehyd [German] [ACD/IUPAC Name]
2-(2-Thienyl)benzaldehyde [ACD/IUPAC Name]
2-(2-Thiényl)benzaldéhyde [French] [ACD/IUPAC Name]
2-thien-2-ylbenzaldehyde
99902-07-5 [RN]
Benzaldehyde, 2-(2-thienyl)- [ACD/Index Name]
MFCD04039148 [MDL number]
[99902-07-5] [RN]
2-(Thien-2-yl)benzaldehyde
2-(Thiophen-2-yl)benzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02525693 [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: 331.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 124.1±10.4 °C
    Index of Refraction: 1.638
    Molar Refractivity: 56.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 169.56
    ACD/KOC (pH 5.5): 1372.01
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 169.56
    ACD/KOC (pH 7.4): 1372.01
    Polar Surface Area: 45 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 155.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000375 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):  77.07
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.484E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -4.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9426
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6210
   Biowin6 (MITI Non-Linear Model):   0.6628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2906
 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):  0.05 Pa (0.000375 mm Hg)
  Log Koa (Koawin est  ): 7.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  2.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.00167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5494 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  683.1
      Log Koc:  2.834 

 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 = 1.837 (BCF = 68.66)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1436  hours   (59.83 days)
    Half-Life from Model Lake : 1.578E+004  hours   (657.5 days)

 Removal In Wastewater Treatment:
    Total removal:               9.09  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.647           7.43         1000       
   Water     24.3            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.709           3.24e+003    0          
     Persistence Time: 477 hr

    Click to predict properties on the Chemicalize site


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