ChemSpider 2D Image | 3-(1H-Pyrrol-1-yl)-2-thiophenecarbaldehyde | C9H7NOS

3-(1H-Pyrrol-1-yl)-2-thiophenecarbaldehyde

  • Molecular FormulaC9H7NOS
  • Average mass177.223 Da
  • Monoisotopic mass177.024841 Da
  • ChemSpider ID2056849

More details:

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

107073-28-9 [RN]
2-Thiophenecarboxaldehyde, 3-(1H-pyrrol-1-yl)- [ACD/Index Name]
3-(1H-Pyrrol-1-yl)-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)-2-thiophenecarbaldehyde [ACD/IUPAC Name]
3-(1H-Pyrrol-1-yl)-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
3-(1H-PYRROL-1-YL)-2-THIOPHENECARBOXALDEHYDE
3-(1H-pyrrol-1-yl)thiophene-2-carbaldehyde
MFCD03086144 [MDL number]
[107073-28-9] [RN]
2-Thiophenecarboxaldehyde,3-(1H-pyrrol-1-yl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00158967 [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: 1.641
    Molar Refractivity: 51.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 25.11
    ACD/KOC (pH 5.5): 349.67
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 25.11
    ACD/KOC (pH 7.4): 349.67
    Polar Surface Area: 50 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 142.9±7.0 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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000246  (Modified Grain method)
    Subcooled liquid VP: 0.00102 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):  780.6
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2037.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.349E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -8.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9478
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8299  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6456
   Biowin6 (MITI Non-Linear Model):   0.7056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3861
 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):  0.136 Pa (0.00102 mm Hg)
  Log Koa (Koawin est  ): 10.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  0.0203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000796 
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.619 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3300 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  370.4
      Log Koc:  2.569 

 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 = 0.979 (BCF = 9.523)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+007  hours   (7.265E+005 days)
    Half-Life from Model Lake : 1.902E+008  hours   (7.926E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.000835        1.94         1000       
   Water     21              360          1000       
   Soil      78.9            720          1000       
   Sediment  0.0919          3.24e+003    0          
     Persistence Time: 726 hr

    Click to predict properties on the Chemicalize site


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