ChemSpider 2D Image | MFCD27952927 | C12H21NO4

MFCD27952927

  • Molecular FormulaC12H21NO4
  • Average mass243.299 Da
  • Monoisotopic mass243.147064 Da
  • ChemSpider ID9761556

More details:

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

3-Hydroxy-C8-HSL
3-HYDROXY-N-(2-OXOOXOLAN-3-YL)OCTANAMIDE
3-Hydroxy-N-(2-oxotetrahydro-3-furanyl)octanamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-(2-oxotetrahydro-3-furanyl)octanamide [ACD/IUPAC Name]
3-Hydroxy-N-(2-oxotétrahydro-3-furanyl)octanamide [French] [ACD/IUPAC Name]
3-hydroxy-N-(2-oxotetrahydrofuran-3-yl)octanamide
3-Hydroxy-N-(tetrahydro-2-oxo-3-furanyl)octanamide
853799-77-6 [RN]
MFCD27952927
N-[(RS)-3-Hydroxyoctanoyl]-DL-homoserine lactone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 504.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.495
Molar Refractivity: 62.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.64
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 54.70
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.88
ACD/KOC (pH 7.4): 54.70
Polar Surface Area: 76 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 214.9±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-010  (Modified Grain method)
    Subcooled liquid VP: 9.5E-009 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):  2.575e+004
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2832
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2058  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3296  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8685
   Biowin6 (MITI Non-Linear Model):   0.9045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0610
 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):  1.27E-006 Pa (9.5E-009 mm Hg)
  Log Koa (Koawin est  ): 11.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  0.0439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6503 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.24
      Log Koc:  1.183 

 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: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.666E+009  hours   (2.778E+008 days)
    Half-Life from Model Lake : 7.272E+010  hours   (3.03E+009 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       0.000356        5.28         1000       
   Water     38.5            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

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