ChemSpider 2D Image | N-[4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-phenyl]-acetamide | C15H16N2O2

N-[4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-phenyl]-acetamide

  • Molecular FormulaC15H16N2O2
  • Average mass256.300 Da
  • Monoisotopic mass256.121185 Da
  • ChemSpider ID715337

More details:

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

426217-11-0 [RN]
Acetamide, N-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]- [ACD/Index Name]
N-[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(3-Formyl-2,5-diméthyl-1H-pyrrol-1-yl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-phenyl]-acetamide
6436-03-9 [RN]
AC1Q1KQT
AGN-PC-0JWISG
MFCD02604530 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/15276855 [DBID]
ZINC00333959 [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: 488.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.4±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 74.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.88
    ACD/KOC (pH 5.5): 442.39
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.88
    ACD/KOC (pH 7.4): 442.39
    Polar Surface Area: 51 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 40.5±7.0 dyne/cm
    Molar Volume: 224.5±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-009  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  141.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2296
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.4976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9095
 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):  5.83E-005 Pa (4.37E-007 mm Hg)
  Log Koa (Koawin est  ): 16.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0515 
       Octanol/air (Koa) model:  1.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6776 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  430
      Log Koc:  2.634 

 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 = 1.272 (BCF = 18.72)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.151E+012  hours   (3.396E+011 days)
    Half-Life from Model Lake : 8.892E+013  hours   (3.705E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       3.36e-009       1.25         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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