ChemSpider 2D Image | 1-Phenyl-1H-pyrrole-2-carbaldehyde | C11H9NO

1-Phenyl-1H-pyrrole-2-carbaldehyde

  • Molecular FormulaC11H9NO
  • Average mass171.195 Da
  • Monoisotopic mass171.068420 Da
  • ChemSpider ID814174

More details:

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

1H-Pyrrole-2-carboxaldehyde, 1-phenyl- [ACD/Index Name]
1-Phenyl-1H-pyrrol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-Phenyl-1H-pyrrole-2-carbaldehyde [ACD/IUPAC Name]
1-Phényl-1H-pyrrole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-Phenyl-1H-pyrrole-2-carboxaldehyde
30186-39-1 [RN]
MFCD00457595 [MDL number]
[30186-39-1] [RN]
1-phenylpyrrole-2-carbaldehyde
QA-4093

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

ZINC00528151 [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: 309.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 140.8±20.4 °C
    Index of Refraction: 1.573
    Molar Refractivity: 52.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.13
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.99
    ACD/KOC (pH 5.5): 415.81
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.99
    ACD/KOC (pH 7.4): 415.81
    Polar Surface Area: 22 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 160.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000454  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  585.8
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  788.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.746E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0788
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8652  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6800
   Biowin6 (MITI Non-Linear Model):   0.7838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4134
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 10.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  0.0167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.573 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0600 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000876 (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 = 1.117 (BCF = 13.1)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.32E+006  hours   (3.883E+005 days)
    Half-Life from Model Lake : 1.017E+008  hours   (4.236E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.0015          3.37         1000       
   Water     19.6            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 741 hr

    Click to predict properties on the Chemicalize site


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