ChemSpider 2D Image | [4-(PYRROL-1-YL)PHENYL]ACETIC ACID | C12H11NO2

[4-(PYRROL-1-YL)PHENYL]ACETIC ACID

  • Molecular FormulaC12H11NO2
  • Average mass201.221 Da
  • Monoisotopic mass201.078979 Da
  • ChemSpider ID28691

More details:

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

[4-(1H-Pyrrol-1-yl)phenyl]acetic acid [ACD/IUPAC Name]
[4-(1H-Pyrrol-1-yl)phenyl]essigsäure [German] [ACD/IUPAC Name]
[4-(PYRROL-1-YL)PHENYL]ACETIC ACID
2-(4-pyrrol-1-ylphenyl)acetic acid
2-[4-(1H-pyrrol-1-yl)phenyl]acetic acid
22048-71-1 [RN]
Acide [4-(1H-pyrrol-1-yl)phényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-(1H-pyrrol-1-yl)- [ACD/Index Name]
MFCD01672789 [MDL number]
(4-Pyrrol-1-yl-phenyl)-acetic acid
More...

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

A2865/0120813 [DBID]
BAS 12764520 [DBID]
BRN 1620223 [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: 372.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.2±23.2 °C
Index of Refraction: 1.586
Molar Refractivity: 58.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.94
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 174.1±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-006  (Modified Grain method)
    Subcooled liquid VP: 6.68E-005 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):  1799
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  904.36 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 :   2.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.890E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -10.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7791
   Biowin2 (Non-Linear Model)     :   0.7976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0442  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8745  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3047
   Biowin6 (MITI Non-Linear Model):   0.2121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1376
 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):  0.00891 Pa (6.68E-005 mm Hg)
  Log Koa (Koawin est  ): 13.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  2.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7140 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.2
      Log Koc:  2.729 

 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: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.065E+009  hours   (1.277E+008 days)
    Half-Life from Model Lake : 3.343E+010  hours   (1.393E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       5.22e-006       2.24         1000       
   Water     21.9            360          1000       
   Soil      78              720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 718 hr

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