ChemSpider 2D Image | 1-(PYRIDIN-2-YL)PYRROLE-2-CARBALDEHYDE | C10H8N2O

1-(PYRIDIN-2-YL)PYRROLE-2-CARBALDEHYDE

  • Molecular FormulaC10H8N2O
  • Average mass172.183 Da
  • Monoisotopic mass172.063660 Da
  • ChemSpider ID2409451

More details:

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

1-(2-Pyridinyl)-1H-pyrrol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-(2-Pyridinyl)-1H-pyrrole-2-carbaldehyde [ACD/IUPAC Name]
1-(2-Pyridinyl)-1H-pyrrole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-(2-Pyridinyl)-1H-pyrrole-2-carboxaldehyde
1-(pyridin-2-yl)-1H-pyrrole-2-carbaldehyde
1-(PYRIDIN-2-YL)PYRROLE-2-CARBALDEHYDE
1H-Pyrrole-2-carboxaldehyde, 1-(2-pyridinyl)- [ACD/Index Name]
1-Pyridin-2-yl-1H-pyrrole-2-carbaldehyde
383136-44-5 [RN]
[383136-44-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08768159 [DBID]
CCRIS 4693 [DBID]
MFCD02664911 [DBID]
ZINC01527092 [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: 338.7±17.0 °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: 158.6±20.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 51.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.80
    ACD/KOC (pH 5.5): 106.91
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.80
    ACD/KOC (pH 7.4): 106.91
    Polar Surface Area: 35 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 149.3±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  5998
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4472e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -11.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7772  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6353
   Biowin6 (MITI Non-Linear Model):   0.6636
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9317
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 12.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  0.822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.3154 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00125 (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 = 0.202 (BCF = 1.592)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.114E+009  hours   (2.964E+008 days)
    Half-Life from Model Lake :  7.76E+010  hours   (3.233E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.35e-006       3.5          1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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