ChemSpider 2D Image | N-(2-Chloro-4-fluorophenyl)-N~2~,N~2~-bis(2-furylmethyl)glycinamide | C18H16ClFN2O3

N-(2-Chloro-4-fluorophenyl)-N2,N2-bis(2-furylmethyl)glycinamide

  • Molecular FormulaC18H16ClFN2O3
  • Average mass362.783 Da
  • Monoisotopic mass362.083344 Da
  • ChemSpider ID7133135

More details:

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

Acetamide, 2-[bis(2-furanylmethyl)amino]-N-(2-chloro-4-fluorophenyl)- [ACD/Index Name]
N-(2-Chlor-4-fluorphenyl)-N2,N2-bis(2-furylmethyl)glycinamid [German] [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophenyl)-N2,N2-bis(2-furylmethyl)glycinamide [ACD/IUPAC Name]
N-(2-Chloro-4-fluorophényl)-N2,N2-bis(2-furylméthyl)glycinamide [French] [ACD/IUPAC Name]
2-[BIS(FURAN-2-YLMETHYL)AMINO]-N-(2-CHLORO-4-FLUOROPHENYL)ACETAMIDE
2-{BIS[(FURAN-2-YL)METHYL]AMINO}-N-(2-CHLORO-4-FLUOROPHENYL)ACETAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 483.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.1±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.99
ACD/KOC (pH 5.5): 1210.88
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.60
ACD/KOC (pH 7.4): 1266.16
Polar Surface Area: 59 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 265.9±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  10.74
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.711E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4127
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2898
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0565
 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):  9.03E-006 Pa (6.77E-008 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.8871 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.566 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.244E+005
      Log Koc:  5.095 

 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 = 1.720 (BCF = 52.43)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.251E+009  hours   (1.355E+008 days)
    Half-Life from Model Lake : 3.547E+010  hours   (1.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       1.27e-005       0.886        1000       
   Water     6.05            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.245           3.89e+004    0          
     Persistence Time: 6.87e+003 hr

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