ChemSpider 2D Image | C12E4 | C20H42O5

C12E4

  • Molecular FormulaC20H42O5
  • Average mass362.544 Da
  • Monoisotopic mass362.303223 Da
  • ChemSpider ID71267

More details:






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

1791369
226-097-1 [EINECS]
3,6,9,12-Tetraoxatetracosan-1-ol [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12-Tetraoxatetracosan-1-ol [German] [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12-Tétraoxatétracosan-1-ol [French] [ACD/IUPAC Name]
5274-68-0 [RN]
9002-92-0 [RN]
brij(r) l4
C12E4
Dodecyl tetraethylene glycol ether
More...

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

16802_FLUKA [DBID]
235989_SIAL [DBID]
86694_FLUKA [DBID]
Brij 30 [DBID]
Brij 35 [DBID]
NSC 190605 [DBID]
NSC190605 [DBID]
P4391_SIGMA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 450.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.8±6.0 kJ/mol
Flash Point: 226.1±24.6 °C
Index of Refraction: 1.453
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1515.61
ACD/KOC (pH 5.5): 6580.55
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1515.61
ACD/KOC (pH 7.4): 6580.55
Polar Surface Area: 57 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 381.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.14E-008 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):  12.3
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.29 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   3.22E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5473
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7399
   Biowin6 (MITI Non-Linear Model):   0.6931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0364
 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):  4.19E-006 Pa (3.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  7.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8646 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 2.128 (BCF = 134.2)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.462E+011  hours   (1.443E+010 days)
    Half-Life from Model Lake : 3.777E+012  hours   (1.574E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.8e-006        3.34         1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  1.01            3.24e+003    0          
     Persistence Time: 788 hr




                    

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