ChemSpider 2D Image | 4-(Dimethoxymethyl)-2-methoxypyrimidine | C8H12N2O3

4-(Dimethoxymethyl)-2-methoxypyrimidine

  • Molecular FormulaC8H12N2O3
  • Average mass184.193 Da
  • Monoisotopic mass184.084793 Da
  • ChemSpider ID13586864

More details:

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

193746-84-8 [RN]
4-(Dimethoxymethyl)-2-methoxypyrimidin [German] [ACD/IUPAC Name]
4-(Dimethoxymethyl)-2-methoxypyrimidine [ACD/IUPAC Name]
4-(Diméthoxyméthyl)-2-méthoxypyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-(dimethoxymethyl)-2-methoxy- [ACD/Index Name]
[193746-84-8] [RN]
4,5-Dimethyl-2-thiophenecarboxylate [ACD/IUPAC Name]
4,5-dimethylthiophene-2-carboxylate
AGN-PC-037CE5
AK138859
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 251.1±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.9±3.0 kJ/mol
    Flash Point: 91.8±19.8 °C
    Index of Refraction: 1.487
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 40.59
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.24
    ACD/KOC (pH 7.4): 40.60
    Polar Surface Area: 53 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 162.7±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00909  (Modified Grain method)
    Subcooled liquid VP: 0.02 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):  2.572e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.566E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0970
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3702
   Biowin6 (MITI Non-Linear Model):   0.2456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1031
 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):  2.67 Pa (0.02 mm Hg)
  Log Koa (Koawin est  ): 7.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-005 
       Mackay model           :  9E-005 
       Octanol/air (Koa) model:  0.000924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6071 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.677E+005  hours   (2.782E+004 days)
    Half-Life from Model Lake : 7.285E+006  hours   (3.035E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0162          16.4         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 983 hr

    Click to predict properties on the Chemicalize site


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