ChemSpider 2D Image | MFCD03100412 | C16H29NO3

MFCD03100412

  • Molecular FormulaC16H29NO3
  • Average mass283.406 Da
  • Monoisotopic mass283.214752 Da
  • ChemSpider ID9740197

More details:






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

18627-38-8 [RN]
Dodecanamide, N-(tetrahydro-2-oxo-3-furanyl)- [ACD/Index Name]
MFCD03100412
N-(2-Oxotetrahydro-3-furanyl)dodecanamid [German] [ACD/IUPAC Name]
N-(2-Oxotetrahydro-3-furanyl)dodecanamide [ACD/IUPAC Name]
N-(2-Oxotétrahydro-3-furanyl)dodécanamide [French] [ACD/IUPAC Name]
N-Dodecanoyl-DL-homoserine lactone
N-Lauroyl-DL-homoserine lactone
33507-82-3 [RN]
C12-HSL
More...

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

17247_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 485.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.6±25.7 °C
Index of Refraction: 1.477
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.73
ACD/KOC (pH 5.5): 2466.38
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.73
ACD/KOC (pH 7.4): 2466.38
Polar Surface Area: 55 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 37.6±5.0 dyne/cm
Molar Volume: 282.0±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.25E-007 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):  15.62
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -6.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1054
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9572  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8858
   Biowin6 (MITI Non-Linear Model):   0.9116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1021
 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):  4.33E-005 Pa (3.25E-007 mm Hg)
  Log Koa (Koawin est  ): 9.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0692 
       Octanol/air (Koa) model:  0.00164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.714 
       Mackay model           :  0.847 
       Octanol/air (Koa) model:  0.116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0712 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3599
      Log Koc:  3.556 

 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 = 1.997 (BCF = 99.36)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.497E+004  hours   (3540 days)
    Half-Life from Model Lake : 9.271E+005  hours   (3.863E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.352           9.85         1000       
   Water     19.5            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.864           3.24e+003    0          
     Persistence Time: 618 hr




                    

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