ChemSpider 2D Image | 1-(4-Biphenylylmethyl)-1H-pyrrole-2-carboxylic acid | C18H15NO2

1-(4-Biphenylylmethyl)-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID8057762

More details:

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

1-(4-Biphenylylmethyl)-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
1-(4-Biphenylylmethyl)-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, 1-([1,1'-biphenyl]-4-ylmethyl)- [ACD/Index Name]
Acide 1-(4-biphénylylméthyl)-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 486.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.7±25.4 °C
Index of Refraction: 1.606
Molar Refractivity: 83.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 82.30
ACD/KOC (pH 5.5): 365.83
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 9.22
Polar Surface Area: 42 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 242.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-009  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  1.376
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35343 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 :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -9.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9205
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6962  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.1521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1673
 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):  5.33E-005 Pa (4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0562 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6980 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.068E+004
      Log Koc:  4.316 

 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: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.046E+007  hours   (1.686E+006 days)
    Half-Life from Model Lake : 4.414E+008  hours   (1.839E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000589        5.16         1000       
   Water     9.12            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  12.9            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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