ChemSpider 2D Image | 2-(2-Formyl-1H-pyrrol-1-yl)-3-thiophenecarbonitrile | C10H6N2OS

2-(2-Formyl-1H-pyrrol-1-yl)-3-thiophenecarbonitrile

  • Molecular FormulaC10H6N2OS
  • Average mass202.232 Da
  • Monoisotopic mass202.020081 Da
  • ChemSpider ID9270817

More details:

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

2-(2-Formyl-1H-pyrrol-1-yl)-3-thiophencarbonitril [German] [ACD/IUPAC Name]
2-(2-Formyl-1H-pyrrol-1-yl)-3-thiophenecarbonitrile [ACD/IUPAC Name]
2-(2-Formyl-1H-pyrrol-1-yl)-3-thiophènecarbonitrile [French] [ACD/IUPAC Name]
2-(2-Formyl-1H-pyrrol-1-yl)thiophene-3-carbonitrile
3-Thiophenecarbonitrile, 2-(2-formyl-1H-pyrrol-1-yl)- [ACD/Index Name]
68593-68-0 [RN]
[68593-68-0] [RN]
2-(2-Formyl-1H-pyrrol-1-yl)-thiophene-3-carbonitrile
2-(2-formylpyrrol-1-yl)thiophene-3-carbonitrile
2-(2-formylpyrrolyl)thiophene-3-carbonitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 416.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.6±25.9 °C
Index of Refraction: 1.668
Molar Refractivity: 58.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.75
ACD/KOC (pH 5.5): 227.16
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.75
ACD/KOC (pH 7.4): 227.16
Polar Surface Area: 74 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 155.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-006  (Modified Grain method)
    Subcooled liquid VP: 6.87E-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):  775.5
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  686.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -10.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2429
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6346
   Biowin6 (MITI Non-Linear Model):   0.5660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4815
 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):  0.00916 Pa (6.87E-005 mm Hg)
  Log Koa (Koawin est  ): 12.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.746 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8748 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.2
      Log Koc:  2.351 

 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 = 0.630 (BCF = 4.265)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.927E+009  hours   (8.03E+007 days)
    Half-Life from Model Lake : 2.103E+010  hours   (8.761E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       4.64e-006       3.48         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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