ChemSpider 2D Image | N-Cyclopentyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide | C16H17NO4

N-Cyclopentyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide

  • Molecular FormulaC16H17NO4
  • Average mass287.310 Da
  • Monoisotopic mass287.115753 Da
  • ChemSpider ID778410

More details:

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

Acetamide, N-cyclopentyl-2-[(2-oxo-2H-1-benzopyran-7-yl)oxy]- [ACD/Index Name]
N-Cyclopentyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-[(2-oxo-2H-chromen-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-Cyclopentyl-2-[(2-oxo-2H-chromén-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
MFCD03657649
N-Cyclopentyl-2-(2-oxo-2H-chromen-7-yloxy)-acetamide
N-cyclopentyl-2-(2-oxochromen-7-yl)oxyacetamide
N-cyclopentyl-2-(2-oxochromen-7-yloxy)acetamide

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

Enamine_003964 [DBID]
ZINC00465563 [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: 571.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.1±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 76.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.72
    ACD/KOC (pH 5.5): 283.39
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.72
    ACD/KOC (pH 7.4): 283.39
    Polar Surface Area: 65 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 223.6±5.0 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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-010  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  2136
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13974 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -8.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6477
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5009
   Biowin6 (MITI Non-Linear Model):   0.2395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5994
 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):  7.64E-006 Pa (5.73E-008 mm Hg)
  Log Koa (Koawin est  ): 9.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.000778 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.0586 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.4348 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
      Half-Life =     0.236 Days (at 7E11 mol/cm3)
      Half-Life =      5.659 Hrs
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.2
      Log Koc:  1.625 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+007  hours   (5.611E+005 days)
    Half-Life from Model Lake : 1.469E+008  hours   (6.121E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0157          0.853        1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0897          8.1e+003     0          
     Persistence Time: 906 hr

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