ChemSpider 2D Image | 1-{1-[2-(2-Ethoxyethoxy)ethoxy]ethoxy}-3-methoxybenzene | C15H24O5

1-{1-[2-(2-Ethoxyethoxy)ethoxy]ethoxy}-3-methoxybenzene

  • Molecular FormulaC15H24O5
  • Average mass284.348 Da
  • Monoisotopic mass284.162384 Da
  • ChemSpider ID269022

More details:

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

1-{1-[2-(2-Ethoxyethoxy)ethoxy]ethoxy}-3-methoxybenzene [ACD/IUPAC Name]
1-{1-[2-(2-Éthoxyéthoxy)éthoxy]éthoxy}-3-méthoxybenzène [French] [ACD/IUPAC Name]
1-{1-[2-(2-Ethoxyethoxy)ethoxy]ethoxy}-3-methoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-3-methoxy- [ACD/Index Name]
1-[1-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-3-methoxybenzene
28583-50-8 [RN]

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

NSC195163 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 373.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 148.0±25.0 °C
Index of Refraction: 1.479
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.96
ACD/KOC (pH 5.5): 307.19
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.96
ACD/KOC (pH 7.4): 307.19
Polar Surface Area: 46 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 272.4±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  180.2
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-011  atm-m3/mole
   Group Method:   2.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.374E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -8.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1661
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4916
   Biowin6 (MITI Non-Linear Model):   0.3159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2360
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 10.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.3019 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00712 (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 = 1.035 (BCF = 10.83)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.131E+005  hours   (1.721E+004 days)
    Half-Life from Model Lake : 4.507E+006  hours   (1.878E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.0154          1.06         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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