ChemSpider 2D Image | N-(2,5-Dioxotetrahydro-3-furanyl)acetamide | C6H7NO4

N-(2,5-Dioxotetrahydro-3-furanyl)acetamide

  • Molecular FormulaC6H7NO4
  • Average mass157.124 Da
  • Monoisotopic mass157.037506 Da
  • ChemSpider ID88888

More details:

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

222-259-0 [EINECS]
3397-54-4 [RN]
Acetamide, N-(tetrahydro-2,5-dioxo-3-furanyl)- [ACD/Index Name]
N-(2,5-Dioxotetrahydro-3-furanyl)acetamid [German] [ACD/IUPAC Name]
N-(2,5-Dioxotetrahydro-3-furanyl)acetamide [ACD/IUPAC Name]
N-(2,5-Dioxotétrahydro-3-furanyl)acétamide [French] [ACD/IUPAC Name]
N-(2,5-Dioxotetrahydrofuran-3-yl)acetamide
N-(Tetrahydro-2,5-dioxo-3-furanyl)acetamide
(1)-N-(Tetrahydro-2,5-dioxo-3-furyl)acetamide
[41148-79-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC128612 [DBID]
NSC128613 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 479.3±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.7±25.7 °C
    Index of Refraction: 1.492
    Molar Refractivity: 33.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.53
    ACD/LogD (pH 5.5): -2.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.90
    ACD/LogD (pH 7.4): -2.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.90
    Polar Surface Area: 72 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 47.2±5.0 dyne/cm
    Molar Volume: 115.5±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) =  -0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000446 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):  1.252e+005
       log Kow used: -0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.29  (KowWin est)
  Log Kaw used:  -8.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8829
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8265  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4039
   Biowin6 (MITI Non-Linear Model):   0.2693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1081
 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):  0.0595 Pa (0.000446 mm Hg)
  Log Koa (Koawin est  ): 8.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-005 
       Octanol/air (Koa) model:  2.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00182 
       Mackay model           :  0.00402 
       Octanol/air (Koa) model:  0.00234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7710 E-12 cm3/molecule-sec
      Half-Life =     1.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.99E+006  hours   (2.912E+005 days)
    Half-Life from Model Lake : 7.625E+007  hours   (3.177E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00247         33           1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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