ChemSpider 2D Image | MFCD00048046 | C15H16O2

MFCD00048046

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID189947

More details:

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

1,1'-Methylenbis(4-methoxybenzol) [German] [ACD/IUPAC Name]
1,1'-Methylenebis(4-methoxybenzene) [ACD/IUPAC Name]
1,1'-Méthylènebis(4-méthoxybenzène) [French] [ACD/IUPAC Name]
1-METHOXY-4-(4-METHOXYBENZYL)BENZENE
4,4'-dimethoxydiphenylmethane
726-18-1 [RN]
Benzene, 1,1'-methylenebis[4-methoxy- [ACD/Index Name]
Methane, bis(p-methoxyphenyl)-
Methane, bis(p-methoxyphenyl)-,
MFCD00048046
More...

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

BIM-0004831.P001 [DBID]
CBMicro_005083 [DBID]
NSC40 [DBID]
ZINC00294670 [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: 343.6±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: 134.9±21.9 °C
Index of Refraction: 1.549
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 823.33
ACD/KOC (pH 5.5): 4251.75
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 823.33
ACD/KOC (pH 7.4): 4251.75
Polar Surface Area: 18 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 216.8±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00042 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):  8.416
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   6.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.287E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9574
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4343
   Biowin6 (MITI Non-Linear Model):   0.3672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1477
 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):  0.056 Pa (0.00042 mm Hg)
  Log Koa (Koawin est  ): 8.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.36E-005 
       Octanol/air (Koa) model:  5.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00193 
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.00431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9906 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5722
      Log Koc:  3.758 

 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 = 2.517 (BCF = 328.5)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.61  hours
    Half-Life from Model Lake :      296.9  hours   (12.37 days)

 Removal In Wastewater Treatment:
    Total removal:              40.40  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    38.08  percent
    Total to Air:                1.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           4.67         1000       
   Water     13.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  4.93            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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