ChemSpider 2D Image | 4-(dimethoxymethyl)pyrimidin-2-amine | C7H11N3O2

4-(dimethoxymethyl)pyrimidin-2-amine

  • Molecular FormulaC7H11N3O2
  • Average mass169.181 Da
  • Monoisotopic mass169.085129 Da
  • ChemSpider ID4095193

More details:






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

165807-05-6 [RN]
4-(dimethoxymethyl)pyrimidin-2-amine
[165807-05-6] [RN]
2-Amino-4-(dimethoxymethyl)pyrimidine
2-pyrimidinamine, 4-(dimethoxymethyl)
2-Pyrimidinamine, 4-(dimethoxymethyl)- [ACD/Index Name]
4-​dimethoxymethylpyrim​idin-​2-​ylamine
4-(dimethoxymethyl)-1,2-dihydropyrimidin-2-imine
4-(Dimethoxymethyl)-2-pyrimidinamine [ACD/IUPAC Name]
4-(dimethoxymethyl)pyrimidin-2-amine|2-pyrimidinamine, 4-(dimethoxymethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZERO/005779 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-04814]
    • Safety:

      20/21/22 Novochemy [NC-04814]
      20/21/36/37/39 Novochemy [NC-04814]
      GHS07; GHS09 Novochemy [NC-04814]
      H332; H403 Novochemy [NC-04814]
      IRRITANT Matrix Scientific 071794
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-04814]
      R52/53 Novochemy [NC-04814]
      Warning Novochemy [NC-04814]
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 295.3±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.4±29.6 °C
Index of Refraction: 1.542
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.06
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.40
Polar Surface Area: 70 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 141.0±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) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00129  (Modified Grain method)
    Subcooled liquid VP: 0.00495 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):  2.334e+005
       log Kow used: -0.67 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2615
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0616
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2732
 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):  0.66 Pa (0.00495 mm Hg)
  Log Koa (Koawin est  ): 6.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-006 
       Octanol/air (Koa) model:  4.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000164 
       Mackay model           :  0.000364 
       Octanol/air (Koa) model:  3.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8847 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000264 (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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.749E+005  hours   (1.146E+004 days)
    Half-Life from Model Lake : 2.999E+006  hours   (1.25E+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       0.0363          6.6          1000       
   Water     46.8            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 930 hr




                    

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