ChemSpider 2D Image | N-(2-Furylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide | C18H16N2O3

N-(2-Furylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide

  • Molecular FormulaC18H16N2O3
  • Average mass308.331 Da
  • Monoisotopic mass308.116089 Da
  • ChemSpider ID1229759

More details:

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

1H-Pyrrole-2-carboxamide, N-(2-furanylmethyl)-4-(2-methylbenzoyl)- [ACD/Index Name]
N-(2-Furylmethyl)-4-(2-methylbenzoyl)-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-4-(2-méthylbenzoyl)-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide
1GK
478249-26-2 [RN]
MFCD02571489 [MDL number]
N-[(furan-2-yl)methyl]-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide

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

MLS000546577 [DBID]
SMR000179975 [DBID]
ZINC01403973 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 537.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.8±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.55
    ACD/KOC (pH 5.5): 601.26
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.55
    ACD/KOC (pH 7.4): 601.26
    Polar Surface Area: 75 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 246.0±3.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 1.37E-008 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):  11
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.389E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -13.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8724
   Biowin2 (Non-Linear Model)     :   0.8093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3617
 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):  1.83E-006 Pa (1.37E-008 mm Hg)
  Log Koa (Koawin est  ): 17.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64 
       Octanol/air (Koa) model:  7.41E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.0081 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9528
      Log Koc:  3.979 

 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 = 1.164 (BCF = 14.58)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.924E+012  hours   (1.635E+011 days)
    Half-Life from Model Lake : 4.281E+013  hours   (1.784E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.83e-007       1.63         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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