ChemSpider 2D Image | N-{2-Chloro-5-[(3,5-diethoxybenzoyl)amino]phenyl}-2-furamide | C22H21ClN2O5

N-{2-Chloro-5-[(3,5-diethoxybenzoyl)amino]phenyl}-2-furamide

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID1142164

More details:

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

2-Furancarboxamide, N-[2-chloro-5-[(3,5-diethoxybenzoyl)amino]phenyl]- [ACD/Index Name]
N-{2-Chlor-5-[(3,5-diethoxybenzoyl)amino]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{2-Chloro-5-[(3,5-diethoxybenzoyl)amino]phenyl}-2-furamide [ACD/IUPAC Name]
N-{2-Chloro-5-[(3,5-diéthoxybenzoyl)amino]phényl}-2-furamide [French] [ACD/IUPAC Name]
6028-64-4 [RN]
N-[2-CHLORO-5-[(3,5-DIETHOXYBENZOYL)AMINO]PHENYL]FURAN-2-CARBOXAMIDE

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

BIM-0007725.P001 [DBID]
CBMicro_007805 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1177.17
ACD/KOC (pH 5.5): 5491.68
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1177.06
ACD/KOC (pH 7.4): 5491.20
Polar Surface Area: 90 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 322.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.76E-012 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):  1.26
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.927E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0451
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8202  (months      )
   Biowin4 (Primary Survey Model) :   3.6287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3119
 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):  9.01E-010 Pa (6.76E-012 mm Hg)
  Log Koa (Koawin est  ): 16.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E+003 
       Octanol/air (Koa) model:  1.69E+004 
   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 = 172.3149 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 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    :  7366
      Log Koc:  3.867 

 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 = 2.191 (BCF = 155.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.062E+011  hours   (2.526E+010 days)
    Half-Life from Model Lake : 6.614E+012  hours   (2.756E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00231         1.49         1000       
   Water     9.09            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.47            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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