ChemSpider 2D Image | N-[4-(Isobutyrylamino)-3-methoxyphenyl]-2-furamide | C16H18N2O4

N-[4-(Isobutyrylamino)-3-methoxyphenyl]-2-furamide

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID814328

More details:

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

2-Furancarboxamide, N-[3-methoxy-4-[(2-methyl-1-oxopropyl)amino]phenyl]- [ACD/Index Name]
N-[4-(Isobutyrylamino)-3-methoxyphenyl]-2-furamid [German] [ACD/IUPAC Name]
N-[4-(Isobutyrylamino)-3-methoxyphenyl]-2-furamide [ACD/IUPAC Name]
N-[4-(Isobutyrylamino)-3-méthoxyphényl]-2-furamide [French] [ACD/IUPAC Name]
689763-78-8 [RN]
Furan-2-carboxylic acid (4-isobutyrylamino-3-methoxy-phenyl)-amide
N-[3-METHOXY-4-(2-METHYLPROPANAMIDO)PHENYL]FURAN-2-CARBOXAMIDE
N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]furan-2-carboxamide
N-{3-methoxy-4-[(2-methylpropanoyl)amino]phenyl}furan-2-carboxamide

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

MLS000537404 [DBID]
SMR000143842 [DBID]
ZINC00528374 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 398.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.0±26.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.59
    ACD/KOC (pH 5.5): 383.63
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.62
    ACD/KOC (pH 7.4): 383.93
    Polar Surface Area: 81 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 241.6±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-011  (Modified Grain method)
    Subcooled liquid VP: 9.79E-009 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):  828.9
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1558
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2611
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0988
 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):  1.31E-006 Pa (9.79E-009 mm Hg)
  Log Koa (Koawin est  ): 12.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  0.582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8990 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.2
      Log Koc:  2.779 

 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 = 0.343 (BCF = 2.204)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.407E+009  hours   (1.836E+008 days)
    Half-Life from Model Lake : 4.808E+010  hours   (2.003E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000367        2.29         1000       
   Water     35.7            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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