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ChemSpider 2D Image | 1,2-Dicycloundecyl-1,2-ethanediol | C24H46O2

1,2-Dicycloundecyl-1,2-ethanediol

  • Molecular FormulaC24H46O2
  • Average mass366.621 Da
  • Monoisotopic mass366.349792 Da
  • ChemSpider ID337392

More details:

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

1,2-Dicycloundecyl-1,2-ethandiol [German] [ACD/IUPAC Name]
1,2-Dicycloundecyl-1,2-ethanediol [ACD/IUPAC Name]
1,2-Dicycloundécyl-1,2-éthanediol [French] [ACD/IUPAC Name]
1,2-Ethanediol, 1,2-dicycloundecyl- [ACD/Index Name]

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

AIDS144249 [DBID]
AIDS-144249 [DBID]
NCI60_023110 [DBID]
NSC666445 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 517.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 219.5±17.2 °C
Index of Refraction: 1.477
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 7.64
ACD/BCF (pH 5.5): 374290.09
ACD/KOC (pH 5.5): 339527.69
ACD/LogD (pH 7.4): 7.64
ACD/BCF (pH 7.4): 374290.09
ACD/KOC (pH 7.4): 339527.69
Polar Surface Area: 40 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 395.0±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) =  9.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
    Subcooled liquid VP: 6.5E-010 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):  8.548e-005
       log Kow used: 9.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   5.87E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.09  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8905
   Biowin2 (Non-Linear Model)     :   0.5095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2618
   Biowin6 (MITI Non-Linear Model):   0.1445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5515
 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):  8.67E-008 Pa (6.5E-010 mm Hg)
  Log Koa (Koawin est  ): 12.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.6 
       Octanol/air (Koa) model:  0.573 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3063 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.422E+004
      Log Koc:  4.384 

 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 = 1.952 (BCF = 89.63)
       log Kow used: 9.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      88.86  hours   (3.702 days)
    Half-Life from Model Lake :       1130  hours   (47.08 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0534          4.56         1000       
   Water     1.84            900          1000       
   Soil      30.4            1.8e+003     1000       
   Sediment  67.8            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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