ChemSpider 2D Image | 1-Diazo-2-undecanone | C11H20N2O

1-Diazo-2-undecanone

  • Molecular FormulaC11H20N2O
  • Average mass196.289 Da
  • Monoisotopic mass196.157562 Da
  • ChemSpider ID15012207

More details:

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

1-Diazo-2-undecanon [German] [ACD/IUPAC Name]
1-Diazo-2-undecanone [ACD/IUPAC Name]
1-Diazo-2-undécanone [French] [ACD/IUPAC Name]
1-Diazoundecan-2-one
2-Undecanone, 1-diazo- [ACD/Index Name]
(E)-1-diazonioundec-1-en-2-olate
1-diazo-2-oxoundecane
1-Diazo-undecan-2-one
76917-15-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL284482/

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.04
ACD/KOC (pH 5.5): 1853.06
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.04
ACD/KOC (pH 7.4): 1853.06
Polar Surface Area: 17 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  1e+006
       log Kow used: -2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.487 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.895E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.84  (KowWin est)
  Log Kaw used:  -8.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.8317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0390  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5787
   Biowin6 (MITI Non-Linear Model):   0.7814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3487
 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):  5.35E-005 Pa (4.01E-007 mm Hg)
  Log Koa (Koawin est  ): 5.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  4.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.67 
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  3.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1784 E-12 cm3/molecule-sec
      Half-Life =     0.705 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.91
      Log Koc:  1.968 

 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: -2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.935E+006  hours   (1.64E+005 days)
    Half-Life from Model Lake : 4.293E+007  hours   (1.789E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0185          16.9         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr

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