ChemSpider 2D Image | 1-Allyl-1H-pyrrole-2-carbaldehyde | C8H9NO

1-Allyl-1H-pyrrole-2-carbaldehyde

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID9117707

More details:

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

1-(prop-2-en-1-yl)-1H-pyrrole-2-carbaldehyde
1-(prop-2-en-1-yl)pyrrole-2-carbaldehyde
101001-68-7 [RN]
1-Allyl-1H-pyrrol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-Allyl-1H-pyrrole-2-carbaldehyde [ACD/IUPAC Name]
1-Allyl-1H-pyrrole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxaldehyde, 1-(2-propen-1-yl)- [ACD/Index Name]
[101001-68-7] [RN]
1-allyl-1H-pyrrole-2-carbaldehyde(SALTDATA: FREE)
1-prop-2-en-1-yl-1H-pyrrole-2-carbaldehyde
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 226.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 90.7±22.6 °C
    Index of Refraction: 1.505
    Molar Refractivity: 41.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 1.38
    ACD/BCF (pH 5.5): 6.64
    ACD/KOC (pH 5.5): 134.96
    ACD/LogD (pH 7.4): 1.38
    ACD/BCF (pH 7.4): 6.64
    ACD/KOC (pH 7.4): 134.96
    Polar Surface Area: 22 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 35.2±7.0 dyne/cm
    Molar Volume: 139.8±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1755
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4293.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -4.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9678
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9228  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8141
   Biowin6 (MITI Non-Linear Model):   0.9040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4778
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 6.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  9.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  7.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9067 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.4
      Log Koc:  2.019 

 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 = 0.832 (BCF = 6.786)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1075  hours   (44.79 days)
    Half-Life from Model Lake : 1.182E+004  hours   (492.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           2.31         1000       
   Water     32              360          1000       
   Soil      67.6            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 416 hr

    Click to predict properties on the Chemicalize site


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