ChemSpider 2D Image | MFCD01862914 | C11H19NO3

MFCD01862914

  • Molecular FormulaC11H19NO3
  • Average mass213.273 Da
  • Monoisotopic mass213.136490 Da
  • ChemSpider ID4234508

More details:

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

106983-26-0 [RN]
Heptanamide, N-(tetrahydro-2-oxo-3-furanyl)- [ACD/Index Name]
MFCD01862914
N-(2-Oxotetrahydro-3-furanyl)heptanamid [German] [ACD/IUPAC Name]
N-(2-Oxotetrahydro-3-furanyl)heptanamide [ACD/IUPAC Name]
N-(2-Oxotétrahydro-3-furanyl)heptanamide [French] [ACD/IUPAC Name]
N-(2-Oxotetrahydrofuran-3-yl)heptanamide
N-Heptanoyl-DL-homoserine lactone
177158-20-2 [RN]
C7-HSL
More...

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

10939_FLUKA [DBID]
C11844 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 440.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.2±25.7 °C
    Index of Refraction: 1.476
    Molar Refractivity: 56.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 6.85
    ACD/KOC (pH 5.5): 137.93
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.85
    ACD/KOC (pH 7.4): 137.93
    Polar Surface Area: 55 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 38.0±5.0 dyne/cm
    Molar Volume: 200.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-007  (Modified Grain method)
    Subcooled liquid VP: 8.68E-006 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):  4762
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7086.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -6.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1388
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1122  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2435  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8474
   Biowin6 (MITI Non-Linear Model):   0.9012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0279
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00116 Pa (8.68E-006 mm Hg)
  Log Koa (Koawin est  ): 7.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0856 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0060 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.6
      Log Koc:  2.227 

 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 = 0.106 (BCF = 1.278)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+005  hours   (1.263E+004 days)
    Half-Life from Model Lake : 3.308E+006  hours   (1.378E+005 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       0.0665          13.5         1000       
   Water     34.5            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 595 hr

    Click to predict properties on the Chemicalize site


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