ChemSpider 2D Image | IAC0DWO8W5 | C15H32O2

IAC0DWO8W5

  • Molecular FormulaC15H32O2
  • Average mass244.413 Da
  • Monoisotopic mass244.240234 Da
  • ChemSpider ID34882

More details:






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

2-(TRIDECYLOXY) ETHANOL
2-(Tridecyloxy)ethanol [ACD/IUPAC Name]
2-(Tridecyloxy)ethanol [German] [ACD/IUPAC Name]
2-(Tridécyloxy)éthanol [French] [ACD/IUPAC Name]
253-962-0 [EINECS]
38471-49-7 [RN]
Ethanol, 2-(tridecyloxy)- [ACD/Index Name]
Ethylene glycol monotridecyl ether
IAC0DWO8W5
TRIDECYL ETHYLENEGLYCOL MONOETHER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36KKG1IWMU [DBID]
03818_FLUKA [DBID]
03819_FLUKA [DBID]
AI3-09524 [DBID]
AI3-33895 [DBID]
B 205 [DBID]
Brij 22 [DBID]
Brij 23 [DBID]
Brij 30 [DBID]
Brij 35 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 0.9±0.1 g/cm3
    Boiling Point: 317.1±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±6.0 kJ/mol
    Flash Point: 76.7±6.8 °C
    Index of Refraction: 1.447
    Molar Refractivity: 74.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 5.58
    ACD/LogD (pH 5.5): 5.87
    ACD/BCF (pH 5.5): 16968.74
    ACD/KOC (pH 5.5): 37082.59
    ACD/LogD (pH 7.4): 5.87
    ACD/BCF (pH 7.4): 16968.74
    ACD/KOC (pH 7.4): 37082.59
    Polar Surface Area: 29 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 280.0±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) =  4.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  331.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  74.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
        Subcooled liquid VP: 1.78E-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):  4.532
           log Kow used: 4.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.7169 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.25E-006  atm-m3/mole
       Group Method:   4.66E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.329E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.99  (KowWin est)
      Log Kaw used:  -4.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.282
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5510
       Biowin2 (Non-Linear Model)     :   0.2829
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1087  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8839  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8398
       Biowin6 (MITI Non-Linear Model):   0.9167
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6782
     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):  0.00237 Pa (1.78E-005 mm Hg)
      Log Koa (Koawin est  ): 9.282
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00126 
           Octanol/air (Koa) model:  0.00047 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0437 
           Mackay model           :  0.0918 
           Octanol/air (Koa) model:  0.0362 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.2309 E-12 cm3/molecule-sec
          Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.543 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  206
          Log Koc:  2.314 
    
     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 = 2.140 (BCF = 137.9)
           log Kow used: 4.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       1966  hours   (81.91 days)
        Half-Life from Model Lake : 2.158E+004  hours   (899 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.38  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    76.70  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       0.491           7.08         1000       
       Water     17.8            360          1000       
       Soil      61.7            720          1000       
       Sediment  20              3.24e+003    0          
         Persistence Time: 591 hr
    
    
    
    
                        

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