ChemSpider 2D Image | MFCD00222787 | C16H18O2

MFCD00222787

  • Molecular FormulaC16H18O2
  • Average mass242.313 Da
  • Monoisotopic mass242.130676 Da
  • ChemSpider ID66867

More details:

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

1,1'-(1,2-Ethandiyl)bis(4-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-(1,2-Ethanediyl)bis(4-methoxybenzene) [ACD/IUPAC Name]
1,1'-(1,2-Éthanediyl)bis(4-méthoxybenzène) [French] [ACD/IUPAC Name]
1,1'-ethane-1,2-diylbis(4-methoxybenzene)
1-methoxy-4-[2-(4-methoxyphenyl)ethyl]benzene
4,4'-dimethoxybibenzyl
Benzene, 1,1'-(1,2-ethanediyl)bis(4-methoxy-
Benzene, 1,1'-(1,2-ethanediyl)bis[4-methoxy- [ACD/Index Name]
Bibenzyl, 4,4'-dimethoxy-
Ethane, 1,2-bis(p-methoxyphenyl)-
More...

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

ghl.PDMitscherleg0.712 [DBID]
NCIOpen2_004613 [DBID]
NSC75578 [DBID]
ZINC00242342 [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: 343.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 129.0±21.9 °C
Index of Refraction: 1.551
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1309.82
ACD/KOC (pH 5.5): 5927.87
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1309.82
ACD/KOC (pH 7.4): 5927.87
Polar Surface Area: 18 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 231.0±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  1.702
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-006  atm-m3/mole
   Group Method:   1.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.081E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -4.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0053
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.2547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0260
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 8.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.000214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.0168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.3543 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.055E+004
      Log Koc:  4.023 

 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 = 3.074 (BCF = 1185)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.000123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.998  hours
    Half-Life from Model Lake :      228.7  hours   (9.529 days)

 Removal In Wastewater Treatment:
    Total removal:              74.87  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.94  percent
    Total to Air:                1.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.218           4.56         1000       
   Water     10              900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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