ChemSpider 2D Image | 5-(4-chlorophenyl)-1-ethenylpyrrole-2-carboxylic acid | C13H10ClNO2

5-(4-chlorophenyl)-1-ethenylpyrrole-2-carboxylic acid

  • Molecular FormulaC13H10ClNO2
  • Average mass247.677 Da
  • Monoisotopic mass247.040009 Da
  • ChemSpider ID676429

More details:

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

131172-69-5 [RN]
1H-Pyrrole-2-carboxylic acid, 5-(4-chlorophenyl)-1-ethenyl- [ACD/Index Name]
5-(4-CHLOROPHENYL)-1-ETHENYL-1H-PYRROLE-2-CARBOXYLIC ACID
5-(4-chlorophenyl)-1-ethenylpyrrole-2-carboxylic acid
5-(4-Chlorophenyl)-1-vinyl-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
5-(4-Chlorphenyl)-1-vinyl-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
Acide 5-(4-chlorophényl)-1-vinyl-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
5-(4-Chloro-phenyl)-1-vinyl-1 H -pyrrole-2-carboxy
5-(4-Chloro-phenyl)-1-vinyl-1 H -pyrrole-2-carboxylic acid
5-(4-Chloro-phenyl)-1-vinyl-1H-pyrrole-2-carboxylic acid
More...

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

BAS 01184240 [DBID]
MFCD01217318 [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: 335.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 156.6±25.7 °C
Index of Refraction: 1.594
Molar Refractivity: 67.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 29.35
ACD/KOC (pH 5.5): 168.41
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.51
Polar Surface Area: 42 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 198.7±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-007  (Modified Grain method)
    Subcooled liquid VP: 8.84E-006 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):  8.136
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2496 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 :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6241
   Biowin2 (Non-Linear Model)     :   0.4746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.1690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0938
 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):  0.00118 Pa (8.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.538 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0842 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9420 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1568
      Log Koc:  3.195 

 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: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.034E+006  hours   (2.931E+005 days)
    Half-Life from Model Lake : 7.673E+007  hours   (3.197E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00104         2.58         1000       
   Water     10.9            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.03            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement