ChemSpider 2D Image | 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde | C13H12FNO

1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde

  • Molecular FormulaC13H12FNO
  • Average mass217.239 Da
  • Monoisotopic mass217.090286 Da
  • ChemSpider ID827223

More details:

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

1-(4-Fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
1-(4-Fluorophényl)-2,5-diméthyl-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
1-(4-Fluorphenyl)-2,5-dimethyl-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
119673-50-6 [RN]
1H-Pyrrole-3-carboxaldehyde, 1-(4-fluorophenyl)-2,5-dimethyl- [ACD/Index Name]
1-(4-Fluoro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
1H-Pyrrole-3-carboxaldehyde,1-(4-fluorophenyl)-2,5-dimethyl-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL2113923/
MFCD02629483 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00555305 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 337.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.6±27.9 °C
Index of Refraction: 1.548
Molar Refractivity: 61.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.74
ACD/KOC (pH 5.5): 1050.34
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.74
ACD/KOC (pH 7.4): 1050.34
Polar Surface Area: 22 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 194.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00041 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):  26.92
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   2.87E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.401E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2281
   Biowin2 (Non-Linear Model)     :   0.0934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1848  (months      )
   Biowin4 (Primary Survey Model) :   3.6073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6186
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2620
 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):  0.0547 Pa (0.00041 mm Hg)
  Log Koa (Koawin est  ): 11.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-005 
       Octanol/air (Koa) model:  0.229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00437 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.4501 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00317 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3024
      Log Koc:  3.481 

 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 = 2.114 (BCF = 130.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.007E+004  hours   (1253 days)
    Half-Life from Model Lake : 3.282E+005  hours   (1.367E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0297          1.3          1000       
   Water     13              1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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