ChemSpider 2D Image | OCTOXYNOL-2 | C18H30O3

OCTOXYNOL-2

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID23161

More details:






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

2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL
2-{2-[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[4-(2,4,4-Trimethyl-2-pentanyl)phenoxy]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[4-(2,4,4-Triméthyl-2-pentanyl)phénoxy]éthoxy}éthanol [French] [ACD/IUPAC Name]
2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanol
200-662-2 [EINECS]
2315-61-9 [RN]
4-tert-Octylphenol Diethoxylate
Ethanol, 2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]- [ACD/Index Name]
MFCD00134077
More...

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

P801HF8Z9A [DBID]
AIDS186248 [DBID]
AIDS-186248 [DBID]
CA 897 [DBID]
Caswell No. 614 [DBID]
EP 680 [DBID]
EPA Pesticide Chemical Code 079100 [DBID]
HS 2045 [DBID]
HS 208 [DBID]
HS 215 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 197.3±25.9 °C
Index of Refraction: 1.493
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1501.01
ACD/KOC (pH 5.5): 6535.11
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1501.01
ACD/KOC (pH 7.4): 6535.11
Polar Surface Area: 39 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 299.6±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 1.38E-006 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):  5.162
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   1.51E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1828
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.3129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6113
   Biowin6 (MITI Non-Linear Model):   0.4424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4285
 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):  0.000184 Pa (1.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0163 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.371 
       Mackay model           :  0.566 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2314 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  238.7
      Log Koc:  2.378 

 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 = 2.183 (BCF = 152.5)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.653E+005  hours   (2.772E+004 days)
    Half-Life from Model Lake : 7.258E+006  hours   (3.024E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00983         4.82         1000       
   Water     7.8             1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  9.49            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement