ChemSpider 2D Image | ((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate | C22H24O7

((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate

  • Molecular FormulaC22H24O7
  • Average mass400.422 Da
  • Monoisotopic mass400.152191 Da
  • ChemSpider ID15148976

More details:

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

((4-Methoxyphenyl)methyl) hydrogen (4-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)malonate
1-[(4-Methoxyphenyl)methyl] 2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]propanedioate
274-722-1 [EINECS]
3-[(4-Methoxybenzyl)oxy]-3-oxo-2-[4-(tetrahydro-2H-pyran-2-yloxy)phenyl]propanoic acid [ACD/IUPAC Name]
3-[(4-Methoxybenzyl)oxy]-3-oxo-2-[4-(tetrahydro-2H-pyran-2-yloxy)phenyl]propansäure [German] [ACD/IUPAC Name]
70653-29-1 [RN]
Acide 3-[(4-méthoxybenzyl)oxy]-3-oxo-2-[4-(tétrahydro-2H-pyran-2-yloxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]-, mono[(4-methoxyphenyl)methyl] ester [ACD/Index Name]
[(4-methoxyphenyl)methyl] hydrogen [4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]malonate
2-[4-(2-tetrahydropyranyloxy)phenyl] malonic acid 4'-methoxybenzyl mono-ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 583.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 202.1±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.81
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 316.4±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-011  (Modified Grain method)
    Subcooled liquid VP: 8.19E-009 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):  2.13
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8044 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7749
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5297
   Biowin6 (MITI Non-Linear Model):   0.2728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0788
 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):  1.09E-006 Pa (8.19E-009 mm Hg)
  Log Koa (Koawin est  ): 18.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75 
       Octanol/air (Koa) model:  1.92E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9594 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.2
      Log Koc:  2.490 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+013  hours   (1.08E+012 days)
    Half-Life from Model Lake : 2.828E+014  hours   (1.178E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       5.15e-008       3.29         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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