ChemSpider 2D Image | N-(4-{[(2-Chloro-4,6-dimethylphenoxy)acetyl]amino}-2-methylphenyl)-2-furamide | C22H21ClN2O4

N-(4-{[(2-Chloro-4,6-dimethylphenoxy)acetyl]amino}-2-methylphenyl)-2-furamide

  • Molecular FormulaC22H21ClN2O4
  • Average mass412.866 Da
  • Monoisotopic mass412.118988 Da
  • ChemSpider ID2862650

More details:

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

2-Furancarboxamide, N-[4-[[2-(2-chloro-4,6-dimethylphenoxy)acetyl]amino]-2-methylphenyl]- [ACD/Index Name]
N-(4-{[(2-Chlor-4,6-dimethylphenoxy)acetyl]amino}-2-methylphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(4-{[(2-Chloro-4,6-dimethylphenoxy)acetyl]amino}-2-methylphenyl)-2-furamide [ACD/IUPAC Name]
N-(4-{[2-(2-Chloro-4,6-diméthylphénoxy)acétyl]amino}-2-méthylphényl)-2-furamide [French] [ACD/IUPAC Name]
N-{4-[2-(2-chloro-4,6-dimethylphenoxy)acetamido]-2-methylphenyl}furan-2-carboxamide
461027-09-8 [RN]
AC1MTOFR
AGN-PC-0KXM5G
AKOS000463713
AP-970/40910674
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04616733 [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: 542.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 281.9±30.1 °C
    Index of Refraction: 1.641
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1576.17
    ACD/KOC (pH 5.5): 6767.26
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1576.52
    ACD/KOC (pH 7.4): 6768.77
    Polar Surface Area: 81 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 313.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  0.4626
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0848
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1780
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3767
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 15.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  2.13E+003 
   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 =  66.6432 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 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    :  3.511E+004
      Log Koc:  4.545 

 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 = 2.673 (BCF = 470.9)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.762E+010  hours   (7.344E+008 days)
    Half-Life from Model Lake : 1.923E+011  hours   (8.011E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00906         3.85         1000       
   Water     4.25            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  4.82            3.89e+004    0          
     Persistence Time: 7.08e+003 hr

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