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Search term: 124695-22-3 (Found by approved synonym)
ChemSpider 2D Image | 1-(2-chlorophenyl)pyrrole-2-carbaldehyde | C11H8ClNO

1-(2-chlorophenyl)pyrrole-2-carbaldehyde

  • Molecular FormulaC11H8ClNO
  • Average mass205.640 Da
  • Monoisotopic mass205.029449 Da
  • ChemSpider ID2411471

More details:

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

1-(2-Chlorophenyl)-1H-pyrrole-2-carbaldehyde [ACD/IUPAC Name]
1-(2-Chlorophényl)-1H-pyrrole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-(2-chlorophenyl)pyrrole-2-carbaldehyde
1-(2-Chlorphenyl)-1H-pyrrol-2-carbaldehyd [German] [ACD/IUPAC Name]
124695-22-3 [RN]
1H-Pyrrole-2-carboxaldehyde, 1-(2-chlorophenyl)- [ACD/Index Name]
[124695-22-3] [RN]
1-(2-Chloro-phenyl)-1H-pyrrole-2-carbaldehyde
QA-5315

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

BAS 10156608 [DBID]
MFCD02664855 [DBID]
ZINC03676286 [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: 344.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.8±3.0 kJ/mol
    Flash Point: 162.0±22.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 57.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.57
    ACD/KOC (pH 5.5): 798.31
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.57
    ACD/KOC (pH 7.4): 798.31
    Polar Surface Area: 22 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 170.0±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000458 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):  111.2
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -8.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7519
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5754
   Biowin6 (MITI Non-Linear Model):   0.4886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1116
 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):  0.0611 Pa (0.000458 mm Hg)
  Log Koa (Koawin est  ): 11.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E-005 
       Octanol/air (Koa) model:  0.0986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00177 
       Mackay model           :  0.00391 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6617 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1129
      Log Koc:  3.053 

 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 = 1.613 (BCF = 41.06)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+007  hours   (5.744E+005 days)
    Half-Life from Model Lake : 1.504E+008  hours   (6.267E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.000466        3.48         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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