ChemSpider 2D Image | MFCD00093305 | C22H42O2

MFCD00093305

  • Molecular FormulaC22H42O2
  • Average mass338.568 Da
  • Monoisotopic mass338.318481 Da
  • ChemSpider ID4224523

More details:






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

31335-17-8 [RN]
7,16-Docosandion [German] [ACD/IUPAC Name]
7,16-Docosanedione [ACD/Index Name] [ACD/IUPAC Name]
7,16-Docosanedione [French] [ACD/IUPAC Name]
MFCD00093305
https://mcule.com/MCULE-3293462229

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

Density: 0.9±0.1 g/cm3
Boiling Point: 461.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 171.7±21.0 °C
Index of Refraction: 1.452
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 6.94
ACD/BCF (pH 5.5): 111517.20
ACD/KOC (pH 5.5): 142713.70
ACD/LogD (pH 7.4): 6.94
ACD/BCF (pH 7.4): 111517.20
ACD/KOC (pH 7.4): 142713.70
Polar Surface Area: 34 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 385.9±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-005 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):  0.006972
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-006  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.243E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -3.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8169
   Biowin2 (Non-Linear Model)     :   0.7276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8307
   Biowin6 (MITI Non-Linear Model):   0.8992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2745
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 10.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.0164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3046 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.239E+004
      Log Koc:  4.350 

 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 = 3.247 (BCF = 1765)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      581.1  hours   (24.21 days)
    Half-Life from Model Lake :       6493  hours   (270.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.252           7.27         1000       
   Water     4.13            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

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