ChemSpider 2D Image | MFCD00087644 | C16H18O4

MFCD00087644

  • Molecular FormulaC16H18O4
  • Average mass274.312 Da
  • Monoisotopic mass274.120514 Da
  • ChemSpider ID61664

More details:

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

1,1'-[1,2-Ethandiylbis(oxy)]bis(2-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-[1,2-Ethanediylbis(oxy)]bis(2-methoxybenzene) [ACD/IUPAC Name]
1,1'-[1,2-Éthanediylbis(oxy)]bis(2-méthoxybenzène) [French] [ACD/IUPAC Name]
1,1'-[ethane-1,2-diylbis(oxy)]bis(2-methoxybenzene)
1-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]benzene
2,2'-(ETHYLENEDIOXY)DIANISOLE
553-45-7 [RN]
Benzene, 1,1'-[1,2-ethanediylbis(oxy)]bis[2-methoxy- [ACD/Index Name]
ethane, 1,2-bis(o-methoxyphenoxy)-
MFCD00087644
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0004256.P001 [DBID]
CBMicro_004324 [DBID]
Maybridge1_002008 [DBID]
NSC8498 [DBID]
ZINC01586783 [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: 390.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 132.4±30.6 °C
Index of Refraction: 1.539
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.39
ACD/KOC (pH 5.5): 982.80
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 106.39
ACD/KOC (pH 7.4): 982.80
Polar Surface Area: 37 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 246.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-006  (Modified Grain method)
    Subcooled liquid VP: 5.71E-005 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):  53.83
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   5.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.271E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1446
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8424
   Biowin6 (MITI Non-Linear Model):   0.8527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6775
 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):  0.00761 Pa (5.71E-005 mm Hg)
  Log Koa (Koawin est  ): 9.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000394 
       Octanol/air (Koa) model:  0.000798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.06 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8771 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.741E+004
      Log Koc:  4.573 

 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 = 1.560 (BCF = 36.28)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      19.82  hours
    Half-Life from Model Lake :        355  hours   (14.79 days)

 Removal In Wastewater Treatment:
    Total removal:               7.74  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.94  percent
    Total to Air:                2.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.304           4.86         1000       
   Water     17.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.341           8.1e+003     0          
     Persistence Time: 919 hr

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