ChemSpider 2D Image | 3,6,9,12,15,18-Hexaoxaicosan-1-ol | C14H30O7

3,6,9,12,15,18-Hexaoxaicosan-1-ol

  • Molecular FormulaC14H30O7
  • Average mass310.384 Da
  • Monoisotopic mass310.199158 Da
  • ChemSpider ID459023

More details:






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

2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL
3,6,9,12,15,18-Hexaoxaeicosan-1-ol [ACD/Index Name]
3,6,9,12,15,18-Hexaoxaicosan-1-ol [ACD/IUPAC Name]
3,6,9,12,15,18-Hexaoxaicosan-1-ol [German] [ACD/IUPAC Name]
3,6,9,12,15,18-Hexaoxaicosan-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]
3,6,9,12,15,18,21,24,27,30,33,36,39-Tridecaoxahentetracontane-1,41-diol [ACD/Index Name] [ACD/IUPAC Name]
3,6,9,12,15,18-Hexaoxaicosane-1,20-diol [ACD/IUPAC Name]
Benzoic acid, 4-(aminomethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 97395 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 390.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.9±6.0 kJ/mol
Flash Point: 189.7±26.5 °C
Index of Refraction: 1.447
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.52
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.52
Polar Surface Area: 76 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 295.3±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) =  -1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-008  (Modified Grain method)
    Subcooled liquid VP: 6.84E-007 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: -1.79 (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 :   5.04E-017  atm-m3/mole
   Group Method:   4.66E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.577E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.79  (KowWin est)
  Log Kaw used:  -14.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3257
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6015
   Biowin6 (MITI Non-Linear Model):   0.3844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3164
 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):  9.12E-005 Pa (6.84E-007 mm Hg)
  Log Koa (Koawin est  ): 12.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  1.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.4201 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (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: -1.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-022 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.214E+018  hours   (9.223E+016 days)
    Half-Life from Model Lake : 2.415E+019  hours   (1.006E+018 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       1.54e-014       2.94         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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