ChemSpider 2D Image | AKOS BB-3024 | C15H15NO3

AKOS BB-3024

  • Molecular FormulaC15H15NO3
  • Average mass257.284 Da
  • Monoisotopic mass257.105194 Da
  • ChemSpider ID672188

More details:

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

3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoesäure [German] [ACD/IUPAC Name]
3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methylbenzoic acid [ACD/IUPAC Name]
3-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-benzoic acid
3-(3-formyl-2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid
505071-98-7 [RN]
Acide 3-(3-formyl-2,5-diméthyl-1H-pyrrol-1-yl)-4-méthylbenzoïque [French] [ACD/IUPAC Name]
AKOS BB-3024
Benzoic acid, 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl- [ACD/Index Name]
MFCD02629500 [MDL number]
3-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-4-methyl-benzoic acid

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

BAS 02899630 [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: 482.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 245.5±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 72.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 16.20
    ACD/KOC (pH 5.5): 87.66
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.77
    Polar Surface Area: 59 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 41.9±7.0 dyne/cm
    Molar Volume: 217.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  10.4
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.397 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-015  atm-m3/mole
   Group Method:   9.30E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.543E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -13.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2506
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8923
   Biowin6 (MITI Non-Linear Model):   0.8441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2728
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 16.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  2.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.7078 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.4
      Log Koc:  2.432 

 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: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.01E+010  hours   (4.208E+008 days)
    Half-Life from Model Lake : 1.102E+011  hours   (4.59E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.07e-006       1.3          1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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