ChemSpider 2D Image | (4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)methanol | C13H15NO

(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)methanol

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID2044758

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

(4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl)methanol
[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]methanol [ACD/IUPAC Name]
[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]methanol [German] [ACD/IUPAC Name]
[4-(2,5-Diméthyl-1H-pyrrol-1-yl)phényl]méthanol [French] [ACD/IUPAC Name]
773870-17-0 [RN]
Benzenemethanol, 4-(2,5-dimethyl-1H-pyrrol-1-yl)- [ACD/Index Name]
MFCD04973732 [MDL number]
[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanol
[4-(2,5-dimethylpyrrolyl)phenyl]methan-1-ol
[773870-17-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00169573 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 353.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 167.6±24.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 61.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.46
    ACD/KOC (pH 5.5): 624.43
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.46
    ACD/KOC (pH 7.4): 624.43
    Polar Surface Area: 25 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 37.0±7.0 dyne/cm
    Molar Volume: 191.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-007  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  168.4
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  509.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-012  atm-m3/mole
   Group Method:   1.69E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -10.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9198
   Biowin2 (Non-Linear Model)     :   0.9185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3510
   Biowin6 (MITI Non-Linear Model):   0.2554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3546
 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):  0.000868 Pa (6.51E-006 mm Hg)
  Log Koa (Koawin est  ): 12.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  2.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6810 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  876.9
      Log Koc:  2.943 

 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 = 0.821 (BCF = 6.627)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.915E+007  hours   (2.048E+006 days)
    Half-Life from Model Lake : 5.362E+008  hours   (2.234E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00034         1.26         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.209           3.24e+003    0          
     Persistence Time: 767 hr

    Click to predict properties on the Chemicalize site


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