ChemSpider 2D Image | 2,15-HEXADECANEDIONE | C16H30O2

2,15-HEXADECANEDIONE

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID403130

More details:

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

18650-13-0 [RN]
2,15-Hexadecandion [German] [ACD/IUPAC Name]
2,15-HEXADECANEDIONE [ACD/Index Name] [ACD/IUPAC Name]
2,15-Hexadécanedione [French] [ACD/IUPAC Name]
hexadecane-2,15-dione
"HEXADECANE-2,15-DIONE"|"HEXADECANE-2,15-DIONE"
[18650-13-0] [RN]
1-(9-FLUORENYLMETHYLOXYCARBONYLAMINO)-CYCLOHEXYL-1-CARBOXYLIC ACID; 1-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-CYCLOHEXANECARBOXYLIC ACID; FMOC-1-AMINOCYCLOHEXANE-1-CARBOXYLIC ACID; FMOC-1-AMINOCYCLOHEXANECARBOXYLIC ACID; FMOC-1-AMINO-1-CYCLOHEXANE CARBOXYLIC ACID; FMOC-(1)ACHEX-OH; FMOC-AC6C-OH
18536-91-9 [RN]
607360-38-3 [RN]
More...

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

AIDS017594 [DBID]
AIDS-017594 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 353.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 132.5±17.4 °C
Index of Refraction: 1.444
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 534.16
ACD/KOC (pH 5.5): 3119.40
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 534.16
ACD/KOC (pH 7.4): 3119.40
Polar Surface Area: 34 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 286.9±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    Subcooled liquid VP: 0.00067 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):  7.052
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-007  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.738E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -4.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6401
   Biowin2 (Non-Linear Model)     :   0.1809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7845
   Biowin6 (MITI Non-Linear Model):   0.8850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2050
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0893 Pa (0.00067 mm Hg)
  Log Koa (Koawin est  ): 8.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-005 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.00797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1924 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  518.3
      Log Koc:  2.715 

 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 = 1.457 (BCF = 28.62)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3993  hours   (166.4 days)
    Half-Life from Model Lake : 4.369E+004  hours   (1820 days)

 Removal In Wastewater Treatment:
    Total removal:              34.84  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.336           11.6         1000       
   Water     15.6            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  4.64            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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