ChemSpider 2D Image | MFCD00443353 | C15H16O2

MFCD00443353

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID68479

More details:






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

Preventol D2
{[(BENZYLOXY)METHOXY]METHYL}BENZENE
1,1'-[Methylenbis(oxymethylen)]dibenzol [German] [ACD/IUPAC Name]
1,1'-[Methylenebis(oxymethylene)]dibenzene [ACD/IUPAC Name]
1,1'-[Méthylènebis(oxyméthylène)]dibenzène [French] [ACD/IUPAC Name]
Benzene, 1,1'-(methylenebis(oxymethylene))bis-
Benzene, 1,1'-[methylenebis(oxymethylene)]bis- [ACD/Index Name]
bis(Benzyloxy)methane
Methane, bis(benzyloxy)-
MFCD00443353
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_004958 [DBID]
ZINC01841055 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 314.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 116.9±21.9 °C
Index of Refraction: 1.558
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 420.58
ACD/KOC (pH 5.5): 2628.79
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 420.58
ACD/KOC (pH 7.4): 2628.79
Polar Surface Area: 18 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 212.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000419 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):  55.21
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-007  atm-m3/mole
   Group Method:   3.38E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.746E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -4.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2003
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0561
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1850
 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):  0.0559 Pa (0.000419 mm Hg)
  Log Koa (Koawin est  ): 8.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  3.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.00241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5034 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.9
      Log Koc:  2.588 

 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 = 1.780 (BCF = 60.25)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2682  hours   (111.8 days)
    Half-Life from Model Lake : 2.939E+004  hours   (1224 days)

 Removal In Wastewater Treatment:
    Total removal:               8.08  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           10.5         1000       
   Water     17.9            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.671           8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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