ChemSpider 2D Image | 4-(4,6-Dimethoxypyrimidin-2-yl)methoxybenzoic acid | C14H14N2O5

4-(4,6-Dimethoxypyrimidin-2-yl)methoxybenzoic acid

  • Molecular FormulaC14H14N2O5
  • Average mass290.271 Da
  • Monoisotopic mass290.090271 Da
  • ChemSpider ID3297252

More details:

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

4-(4,6-Dimethoxypyrimidin-2-yl)methoxybenzoic acid
4-[(4,6-Dimethoxy-2-pyrimidinyl)methoxy]benzoesäure [German] [ACD/IUPAC Name]
4-[(4,6-Dimethoxy-2-pyrimidinyl)methoxy]benzoic acid [ACD/IUPAC Name]
Acide 4-[(4,6-diméthoxy-2-pyrimidinyl)méthoxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4,6-dimethoxy-2-pyrimidinyl)methoxy]- [ACD/Index Name]
2-[(4-Carboxyphenoxy)methyl]-4,6-dimethoxypyrimidine, 4-[(4,6-Dimethoxy-1,3-diazin-2-yl)methoxy]benzoic acid
2-[(4-Carboxyphenoxy)methyl]-4,6-dimethoxypyrimidine; 4-[(4,6-Dimethoxy-1,3-diazin-2-yl)methoxy]benzoic acid
4-[(4,6-dimethoxypyrimidin-2-yl)methoxy]benzoic acid
402497-58-9 [RN]
MFCD01567897 [MDL number]
More...

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

Peakdale1_001181 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 487.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 248.8±27.3 °C
Index of Refraction: 1.583
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 25.12
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 221.1±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  71.66
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  536.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -11.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1819
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7974
   Biowin6 (MITI Non-Linear Model):   0.7453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9921
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 14.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  35.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3522 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.2
      Log Koc:  2.001 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+010  hours   (5.094E+008 days)
    Half-Life from Model Lake : 1.334E+011  hours   (5.557E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.27e-006       3.01         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement