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Search term: MF = 'C_{14}H_{15}NO_{2}'
ChemSpider 2D Image | 4-(2,5-Dimethyl-pyrrol-1-ylmethyl)-benzoic acid | C14H15NO2

4-(2,5-Dimethyl-pyrrol-1-ylmethyl)-benzoic acid

  • Molecular FormulaC14H15NO2
  • Average mass229.274 Da
  • Monoisotopic mass229.110275 Da
  • ChemSpider ID573684

More details:

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

313701-95-0 [RN]
4-(2,5-Dimethyl-pyrrol-1-ylmethyl)-benzoic acid
4-[(2,5-Dimethyl-1H-pyrrol-1-yl)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(2,5-Dimethyl-1H-pyrrol-1-yl)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(2,5-diméthyl-1H-pyrrol-1-yl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]- [ACD/Index Name]
4-((2,5-dimethyl-1H-pyrrol-1-yl)methyl)benzoic acid
4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
4-[(2,5-dimethylpyrrolyl)methyl]benzoic acid
AC1LD1JK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01860277 [DBID]
AM-879/25023002 [DBID]
BAS 06735662 [DBID]
BIM-0048143.P001 [DBID]
CBMicro_048002 [DBID]
MLS000071163 [DBID]
SMR000036683 [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: 403.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 197.6±25.4 °C
    Index of Refraction: 1.571
    Molar Refractivity: 67.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 10.15
    ACD/KOC (pH 5.5): 72.94
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.25
    Polar Surface Area: 42 Å2
    Polarizability: 26.7±0.5 10-24cm3
    Surface Tension: 40.4±7.0 dyne/cm
    Molar Volume: 204.6±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-006  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  9.492
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8917 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 :   3.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.975E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -7.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9246
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6307  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.3923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2218
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7260 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1466
      Log Koc:  3.166 

 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: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+006  hours   (9.645E+004 days)
    Half-Life from Model Lake : 2.525E+007  hours   (1.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0027          1.27         1000       
   Water     11.1            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.38            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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