ChemSpider 2D Image | 4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl benzoate | C20H18N2O4

4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl benzoate

  • Molecular FormulaC20H18N2O4
  • Average mass350.368 Da
  • Monoisotopic mass350.126648 Da
  • ChemSpider ID1231328

More details:

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

4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl benzoate [ACD/IUPAC Name]
4-[4-(Dimethoxymethyl)-2-pyrimidinyl]phenyl-benzoat [German] [ACD/IUPAC Name]
477870-43-2 [RN]
Benzoate de 4-[4-(diméthoxyméthyl)-2-pyrimidinyl]phényle [French] [ACD/IUPAC Name]
Phenol, 4-[4-(dimethoxymethyl)-2-pyrimidinyl]-, 1-benzoate
Phenol, 4-[4-(dimethoxymethyl)-2-pyrimidinyl]-, benzoate (ester) [ACD/Index Name]
4-[4-(dimethoxymethyl)-2-pyrimidinyl]phenyl benzenecarboxylate
4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl benzoate
MFCD02102367 [MDL number]

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

Bionet1_004002 [DBID]
CDS1_001458 [DBID]
DivK1c_002498 [DBID]
ZINC01406372 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 419.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.3±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.90
    ACD/KOC (pH 5.5): 2356.01
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.90
    ACD/KOC (pH 7.4): 2356.04
    Polar Surface Area: 71 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 287.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-007 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):  81.07
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -10.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1883
   Biowin2 (Non-Linear Model)     :   0.0499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0979
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4642
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 12.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  2.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9731 E-12 cm3/molecule-sec
      Half-Life =     0.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  377.9
      Log Koc:  2.577 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.965E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.234  days   
  Kb Half-Life at pH 7:     202.340  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.996 (BCF = 9.907)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.706E+009  hours   (1.128E+008 days)
    Half-Life from Model Lake : 2.952E+010  hours   (1.23E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       3e-005          18.4         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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