ChemSpider 2D Image | MFCD00039666 | C11H20O2

MFCD00039666

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID67001

More details:






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

11-Undecanolide
1-Oxa-2-cyclododecanone
217-034-9 [EINECS]
254-399-3 [EINECS]
39282-36-5 [RN]
MFCD00039666
Oxacyclododecan-2-on [German] [ACD/IUPAC Name]
Oxacyclododecan-2-one [ACD/Index Name] [ACD/IUPAC Name]
Oxacyclododécan-2-one [French] [ACD/IUPAC Name]
UNDECALACTONE
More...

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

119564 [DBID]
4E2392MT4H [DBID]
343617_ALDRICH [DBID]
AI3-37206 [DBID]
C13823 [DBID]
LMFA07040001 [DBID]
UNII:4E2392MT4H [DBID]
UNII-4E2392MT4H [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 250.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 117.2±15.9 °C
Index of Refraction: 1.437
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 234.78
ACD/KOC (pH 5.5): 1731.92
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 234.78
ACD/KOC (pH 7.4): 1731.92
Polar Surface Area: 26 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 200.4±3.0 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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.87
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  605.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -1.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8340
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9321  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8108  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7049
   Biowin6 (MITI Non-Linear Model):   0.8826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1922
 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):  0.149 Pa (0.00112 mm Hg)
  Log Koa (Koawin est  ): 5.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-005 
       Octanol/air (Koa) model:  1.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000725 
       Mackay model           :  0.0016 
       Octanol/air (Koa) model:  9.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4986 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  518
      Log Koc:  2.714 

 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 = 2.526 (BCF = 335.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        5.3  hours
    Half-Life from Model Lake :      171.6  hours   (7.152 days)

 Removal In Wastewater Treatment:
    Total removal:              43.58  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    37.84  percent
    Total to Air:                5.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.03            19           1000       
   Water     18.2            360          1000       
   Soil      76.2            720          1000       
   Sediment  3.51            3.24e+003    0          
     Persistence Time: 451 hr




                    

Click to predict properties on the Chemicalize site






Advertisement