ChemSpider 2D Image | 2-[{2-[(3-Fluorophenyl)amino]-2-oxoethyl}(methyl)amino]-N-[(2-furylmethyl)carbamoyl]acetamide | C17H19FN4O4

2-[{2-[(3-Fluorophenyl)amino]-2-oxoethyl}(methyl)amino]-N-[(2-furylmethyl)carbamoyl]acetamide

  • Molecular FormulaC17H19FN4O4
  • Average mass362.356 Da
  • Monoisotopic mass362.139038 Da
  • ChemSpider ID1970413

More details:

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

2-[{2-[(3-Fluorophenyl)amino]-2-oxoethyl}(methyl)amino]-N-[(2-furylmethyl)carbamoyl]acetamide [ACD/IUPAC Name]
2-[{2-[(3-Fluorophényl)amino]-2-oxoéthyl}(méthyl)amino]-N-[(2-furylméthyl)carbamoyl]acétamide [French] [ACD/IUPAC Name]
2-[{2-[(3-Fluorphenyl)amino]-2-oxoethyl}(methyl)amino]-N-[(2-furylmethyl)carbamoyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(3-fluorophenyl)amino]-2-oxoethyl]methylamino]-N-[[(2-furanylmethyl)amino]carbonyl]- [ACD/Index Name]
N-(3-FLUOROPHENYL)-2-[(2-{[(FURAN-2-YLMETHYL)CARBAMOYL]AMINO}-2-OXOETHYL)(METHYL)AMINO]ACETAMIDE
N-(3-FLUOROPHENYL)-2-{[2-({[(FURAN-2-YL)METHYL]CARBAMOYL}AMINO)-2-OXOETHYL](METHYL)AMINO}ACETAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.95
ACD/KOC (pH 5.5): 166.16
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.13
ACD/KOC (pH 7.4): 169.50
Polar Surface Area: 104 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 271.9±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  713.4
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1288.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -16.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6824  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2558  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2056
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5096
 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):  1.71E-009 Pa (1.28E-011 mm Hg)
  Log Koa (Koawin est  ): 17.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+003 
       Octanol/air (Koa) model:  1.67E+005 
   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 = 202.3131 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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    :  2560
      Log Koc:  3.408 

 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 = 0.079 (BCF = 1.199)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+015  hours   (1.262E+014 days)
    Half-Life from Model Lake : 3.304E+016  hours   (1.377E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.93e-007       1.27         1000       
   Water     47              4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.7e+003 hr

Click to predict properties on the Chemicalize site


Advertisement