ChemSpider 2D Image | 4-Cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid | C8H8N2O2

4-Cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC8H8N2O2
  • Average mass164.161 Da
  • Monoisotopic mass164.058578 Da
  • ChemSpider ID663976

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-cyano-3,5-dimethyl- [ACD/Index Name]
4-Cyan-3,5-dimethyl-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
4-Cyano-3,5-dimethyl-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
90345-47-4 [RN]
Acide 4-cyano-3,5-diméthyl-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, 4-cyano-3,5-dimethyl- (9CI)
1H-PYRROLE-2-CARBOXYLIC ACID,4-CYANO-3,5-DIMETHYL-
MFCD00227037 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 390.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 189.7±27.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 40.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 18.00
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 77 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 67.4±5.0 dyne/cm
    Molar Volume: 122.6±5.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  2260
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  831.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -10.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2626
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7553
   Biowin6 (MITI Non-Linear Model):   0.7464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3581
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 11.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.0701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.849 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7491 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13
      Log Koc:  1.114 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.489E+008  hours   (1.454E+007 days)
    Half-Life from Model Lake : 3.806E+009  hours   (1.586E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.56e-005       14.5         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


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