ChemSpider 2D Image | Myristyl sulfate | C14H30O4S

Myristyl sulfate

  • Molecular FormulaC14H30O4S
  • Average mass294.451 Da
  • Monoisotopic mass294.186493 Da
  • ChemSpider ID5058

More details:






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

1-Tetradecanol, hydrogen sulfate [ACD/Index Name]
225-281-9 [EINECS]
4754-44-3 [RN]
Hydrogénosulfate de tétradécyle [French] [ACD/IUPAC Name]
Myristyl sulfate
Tetradecyl hydrogen sulfate [ACD/IUPAC Name]
Tetradecylhydrogensulfat [German] [ACD/IUPAC Name]
Niaproof-4
Tergitol-4
(tetradecyloxy)sulfonic acid
More...

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

6VOC18EIBH [DBID]
NSC139032 [DBID]
UNII:6VOC18EIBH [DBID]
UNII-6VOC18EIBH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.467
Molar Refractivity: 79.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 4.46
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 1.39
ACD/KOC (pH 7.4): 4.46
Polar Surface Area: 72 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 284.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  16.38
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3465.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -4.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7158
   Biowin2 (Non-Linear Model)     :   0.6618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4790
   Biowin6 (MITI Non-Linear Model):   0.4081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7767
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 8.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  4.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.00371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8038 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.477E+004
      Log Koc:  4.541 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3103  hours   (129.3 days)
    Half-Life from Model Lake : 3.399E+004  hours   (1416 days)

 Removal In Wastewater Treatment:
    Total removal:              10.96  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.68            14.4         1000       
   Water     20.8            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.756           3.24e+003    0          
     Persistence Time: 570 hr




                    

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