ChemSpider 2D Image | 3,6,9,12,15,18,21-Heptaoxatricosan-1-ol | C16H34O8

3,6,9,12,15,18,21-Heptaoxatricosan-1-ol

  • Molecular FormulaC16H34O8
  • Average mass354.436 Da
  • Monoisotopic mass354.225372 Da
  • ChemSpider ID394963

More details:

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

2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL
3,6,9,12,15,18,21-Heptaoxatricosan-1-ol [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12,15,18,21-Heptaoxatricosan-1-ol [German] [ACD/IUPAC Name]
3,6,9,12,15,18,21-Heptaoxatricosan-1-ol [French] [ACD/IUPAC Name]
15P
2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80-Heptacosaoxadooctacontan-82-ol [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol [ACD/Index Name] [ACD/IUPAC Name]
4435-25-0 [RN]
Dodecaethylene Glycol
Heptaethylene glycol monoethyl ether
More...

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

BRN 1700198 [DBID]
NSC 97395 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 429.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±6.0 kJ/mol
Flash Point: 213.6±27.3 °C
Index of Refraction: 1.450
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 0
ACD/LogP: -2.41
ACD/LogD (pH 5.5): -0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.75
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.75
Polar Surface Area: 85 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 334.7±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) =  -2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-009  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  1e+006
       log Kow used: -2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-019  atm-m3/mole
   Group Method:   9.96E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.06  (KowWin est)
  Log Kaw used:  -16.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6940
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5707
   Biowin6 (MITI Non-Linear Model):   0.2708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5216
 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):  8.44E-006 Pa (6.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  66.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.4357 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (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 = 0.500 (BCF = 3.162)
       log Kow used: -2.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-025 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.107E+021  hours   (4.611E+019 days)
    Half-Life from Model Lake : 1.207E+022  hours   (5.03E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.3e-016        2.53         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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