ChemSpider 2D Image | 2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol | C11H9NO4

2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol

  • Molecular FormulaC11H9NO4
  • Average mass219.193 Da
  • Monoisotopic mass219.053162 Da
  • ChemSpider ID9335407

More details:

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

1H-Pyrrol-1-yl(2,4,6-trihydroxyphenyl)methanon [German] [ACD/IUPAC Name]
1H-Pyrrol-1-yl(2,4,6-trihydroxyphenyl)methanone [ACD/IUPAC Name]
1H-Pyrrol-1-yl(2,4,6-trihydroxyphényl)méthanone [French] [ACD/IUPAC Name]
2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
Methanone, 1H-pyrrol-1-yl(2,4,6-trihydroxyphenyl)- [ACD/Index Name]
2-(1H-pyrrole-1-carbonyl)benzene-1,3,5-triol
2-(pyrrole-1-carbonyl)benzene-1,3,5-triol
2-[(1H-pyrrol-1-yl)carbonyl]benzene-1,3,5-triol
288839-58-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL513225/
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 372.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 178.8±27.3 °C
Index of Refraction: 1.648
Molar Refractivity: 55.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 23.55
ACD/KOC (pH 5.5): 313.85
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.40
Polar Surface Area: 83 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 152.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-008  (Modified Grain method)
    Subcooled liquid VP: 4.36E-007 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):  1056
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.206E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9906
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8839  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3020
   Biowin6 (MITI Non-Linear Model):   0.1657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5057
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 12.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2887
      Log Koc:  3.460 

 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 = 1.191 (BCF = 15.53)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.02E+008  hours   (2.508E+007 days)
    Half-Life from Model Lake : 6.567E+009  hours   (2.736E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       8.79e-005       1.28         1000       
   Water     18.9            360          1000       
   Soil      81              720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 750 hr

Click to predict properties on the Chemicalize site


Advertisement