ChemSpider 2D Image | 5-ethylthiophene-2-carbaldehyde | C7H8OS

5-ethylthiophene-2-carbaldehyde

  • Molecular FormulaC7H8OS
  • Average mass140.203 Da
  • Monoisotopic mass140.029587 Da
  • ChemSpider ID148519

More details:






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

253-252-0 [EINECS]
2-Thiophenecarboxaldehyde, 5-ethyl- [ACD/Index Name]
36880-33-8 [RN]
5-Ethyl-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
5-Ethyl-2-thiophenecarbaldehyde
5-Éthyl-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
5-Ethyl-2-thiophenecarboxaldehyde
5-ethylthiophene-2-carbaldehyde
??? 2-thiophenecarboxaldehyde, 5-ethyl-
[36880-33-8]
More...

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

8I907X809K [DBID]
e2 [DBID]
UNII:8I907X809K [DBID]
UNII-8I907X809K [DBID]
ZINC00152280 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 227.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 89.4±11.3 °C
Index of Refraction: 1.578
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.60
ACD/KOC (pH 5.5): 324.23
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.60
ACD/KOC (pH 7.4): 324.23
Polar Surface Area: 45 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 123.4±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0552  (Modified Grain method)
    Subcooled liquid VP: 0.0733 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):  535
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1465.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.903E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0201
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8368  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6676
   Biowin6 (MITI Non-Linear Model):   0.7953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5664
 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):  9.77 Pa (0.0733 mm Hg)
  Log Koa (Koawin est  ): 5.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-007 
       Octanol/air (Koa) model:  2.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-005 
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  1.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7775 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.43
      Log Koc:  1.744 

 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 = 1.278 (BCF = 18.97)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:         66  hours   (2.75 days)
    Half-Life from Model Lake :      819.3  hours   (34.14 days)

 Removal In Wastewater Treatment:
    Total removal:               3.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.19  percent
    Total to Air:                0.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.996           9.96         1000       
   Water     26.6            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 441 hr




                    

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