ChemSpider 2D Image | 4-(Dimethoxymethyl)-2-methylpyrimidine | C8H12N2O2

4-(Dimethoxymethyl)-2-methylpyrimidine

  • Molecular FormulaC8H12N2O2
  • Average mass168.193 Da
  • Monoisotopic mass168.089874 Da
  • ChemSpider ID2078310

More details:






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

175277-33-5 [RN]
4-(Dimethoxymethyl)-2-methylpyrimidin [German] [ACD/IUPAC Name]
4-(Dimethoxymethyl)-2-methylpyrimidine [ACD/IUPAC Name]
4-(Diméthoxyméthyl)-2-méthylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-(dimethoxymethyl)-2-methyl- [ACD/Index Name]
[175277-33-5]
2-Methylpyrimidine-4-carboxaldehyde dimethylacetal
2-Methylpyrimidine-4-carboxaldehyde dimethylacetal, 4-(Dimethoxymethyl)-2-methyl-1,3-diazine
2-Methylpyrimidine-4-carboxaldehyde dimethylacetal; 4-(Dimethoxymethyl)-2-methyl-1,3-diazine
4 - Dimethoxymethyl - 2 - methyl - pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00166503 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light yellow liquid Novochemy [NC-22224]
      Light-Yellow Liquid Novochemy [NC-22224]
    • Safety:

      20/21/36/37/39 Novochemy [NC-22224]
      26-37 Alfa Aesar H52426
      36/37/38 Alfa Aesar H52426
      36/37/38 Novochemy [NC-22224]
      GHS02; GHS07; GHS09 Novochemy [NC-22224]
      H315-H319-H335 Alfa Aesar H52426
      H332; H403 Novochemy [NC-22224]
      IRRITANT Matrix Scientific 073256
      Irritant SynQuest 4H08-1-24
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-22224]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52426
      R52/53 Novochemy [NC-22224]
      Warning Alfa Aesar H52426
      Warning Novochemy [NC-22224]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52426

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

Density: 1.1±0.1 g/cm3
Boiling Point: 202.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 72.8±13.4 °C
Index of Refraction: 1.492
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.09
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.09
Polar Surface Area: 44 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 155.0±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0315  (Modified Grain method)
    Subcooled liquid VP: 0.0513 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):  7.142e+004
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1247e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.761E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0274
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.1551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3671
 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):  6.84 Pa (0.0513 mm Hg)
  Log Koa (Koawin est  ): 6.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-007 
       Octanol/air (Koa) model:  2.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-005 
       Mackay model           :  3.51E-005 
       Octanol/air (Koa) model:  0.000168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3201 E-12 cm3/molecule-sec
      Half-Life =     1.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.112E+005  hours   (1.297E+004 days)
    Half-Life from Model Lake : 3.395E+006  hours   (1.415E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0334          24.9         1000       
   Water     46              900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 966 hr




                    

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