ChemSpider 2D Image | N-{3-[(4-Isopropylbenzoyl)amino]-4-methoxyphenyl}-2-furamide | C22H22N2O4

N-{3-[(4-Isopropylbenzoyl)amino]-4-methoxyphenyl}-2-furamide

  • Molecular FormulaC22H22N2O4
  • Average mass378.421 Da
  • Monoisotopic mass378.157959 Da
  • ChemSpider ID878327

More details:

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

2-Furancarboxamide, N-[4-methoxy-3-[[4-(1-methylethyl)benzoyl]amino]phenyl]- [ACD/Index Name]
N-(4-methoxy-3-{[4-(propan-2-yl)benzoyl]amino}phenyl)furan-2-carboxamide
N-{3-[(4-Isopropylbenzoyl)amino]-4-methoxyphenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{3-[(4-Isopropylbenzoyl)amino]-4-methoxyphenyl}-2-furamide [ACD/IUPAC Name]
N-{3-[(4-Isopropylbenzoyl)amino]-4-méthoxyphényl}-2-furamide [French] [ACD/IUPAC Name]
723753-21-7 [RN]
AC1LKFX2
AGN-PC-0JZFRM
AKOS000477707
Furan-2-carboxylic acid [3-(4-isopropyl-benzoylamino)-4-methoxy-phenyl]-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42769461 [DBID]
BAS 08207733 [DBID]
ZINC00679744 [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: 414.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.6±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 417.30
    ACD/KOC (pH 5.5): 2614.10
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 417.29
    ACD/KOC (pH 7.4): 2614.02
    Polar Surface Area: 81 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 304.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-013  (Modified Grain method)
    Subcooled liquid VP: 6.62E-011 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):  4.247
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -11.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1743
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1215  (months      )
   Biowin4 (Primary Survey Model) :   3.7212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1085
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3960
 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):  8.83E-009 Pa (6.62E-011 mm Hg)
  Log Koa (Koawin est  ): 15.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  340 
       Octanol/air (Koa) model:  377 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6349 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9277
      Log Koc:  3.967 

 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 = 1.997 (BCF = 99.26)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.26E+010  hours   (9.416E+008 days)
    Half-Life from Model Lake : 2.465E+011  hours   (1.027E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.00527         2.28         1000       
   Water     9.62            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.828           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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