ChemSpider 2D Image | STEARETH-3 | C24H50O4

STEARETH-3

  • Molecular FormulaC24H50O4
  • Average mass402.651 Da
  • Monoisotopic mass402.370911 Da
  • ChemSpider ID3383667

More details:






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

2-{2-[2-(Octadecyloxy)ethoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[2-(Octadecyloxy)ethoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[2-(Octadécyloxy)éthoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
9005-00-9 [RN]
Ethanol, 2-[2-[2-(octadecyloxy)ethoxy]ethoxy]- [ACD/Index Name]
STEARETH-3
[4439-32-1]
2-(2-(2-(Octadecyloxy) ethoxy)ethoxy)ethanol
2-(2-(2-(octadecyloxy)ethoxy)ethoxy)ethanol
2-{2-[2-(octadecyloxy)ethoxy]ethoxy}ethan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

148NZZ5LUI [DBID]
UNII:148NZZ5LUI [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 491.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±6.0 kJ/mol
    Flash Point: 251.2±23.2 °C
    Index of Refraction: 1.456
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 25
    #Rule of 5 Violations: 1
    ACD/LogP: 7.52
    ACD/LogD (pH 5.5): 7.57
    ACD/BCF (pH 5.5): 332149.94
    ACD/KOC (pH 5.5): 311705.44
    ACD/LogD (pH 7.4): 7.57
    ACD/BCF (pH 7.4): 332149.94
    ACD/KOC (pH 7.4): 311705.44
    Polar Surface Area: 48 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 441.3±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) =  6.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  460.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  174.99  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.23E-011  (Modified Grain method)
        Subcooled liquid VP: 2.95E-009 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):  0.01238
           log Kow used: 6.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.040409 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Surfactants-nonionic
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.25E-009  atm-m3/mole
       Group Method:   1.20E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.522E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.89  (KowWin est)
      Log Kaw used:  -7.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.182
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2191
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7416  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6361  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8167
       Biowin6 (MITI Non-Linear Model):   0.8148
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3976
     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):  3.93E-007 Pa (2.95E-009 mm Hg)
      Log Koa (Koawin est  ): 14.182
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.63 
           Octanol/air (Koa) model:  37.3 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  71.3273 E-12 cm3/molecule-sec
          Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.799 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  512.4
          Log Koc:  2.710 
    
     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 = 3.108 (BCF = 1282)
           log Kow used: 6.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.2E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:  9.79E+007  hours   (4.079E+006 days)
        Half-Life from Model Lake : 1.068E+009  hours   (4.45E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.79  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.01  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       0.0112          3.6          1000       
       Water     1.92            900          1000       
       Soil      38.9            1.8e+003     1000       
       Sediment  59.2            8.1e+003     0          
         Persistence Time: 3.72e+003 hr
    
    
    
    
                        

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