ChemSpider 2D Image | 4,6-Dimethylpyrimidine | C6H8N2

4,6-Dimethylpyrimidine

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID14522

More details:






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

1558-17-4 [RN]
216-314-8 [EINECS]
4,6-Dimethylpyrimidin [German] [ACD/IUPAC Name]
4,6-dimethyl-pyrimidine
4,6-Dimethylpyrimidine [ACD/IUPAC Name]
4,6-Diméthylpyrimidine [French] [ACD/IUPAC Name]
MFCD00006116 [MDL number]
Pyrimidine, 4,6-dimethyl- [ACD/Index Name]
"4,6-DIMETHYLPYRIMIDINE"|"4,6-DIMETHYLPYRIMIDINE"
[1558-17-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95N99D3VHB [DBID]
CCRIS 4693 [DBID]
D183202_ALDRICH [DBID]
NSC 60686 [DBID]
NSC60686 [DBID]
UNII:95N99D3VHB [DBID]
UNII-95N99D3VHB [DBID]
ZINC00388629 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 154.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 56.0±5.1 °C
Index of Refraction: 1.504
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.42
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.58
Polar Surface Area: 26 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 108.4±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) =  1.03
    Log Kow (Exper. database match) =  0.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  25 deg C
    BP  (exp database):  159 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.26e+004
       log Kow used: 0.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (exp database)
  Log Kaw used:  -3.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.5642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  320 Pa (2.4 mm Hg)
  Log Koa (Koawin est  ): 4.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-009 
       Octanol/air (Koa) model:  7.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-007 
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  5.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8395 E-12 cm3/molecule-sec
      Half-Life =     5.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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: 0.62 (expkow database)

 Volatilization from Water:
    Henry LC:  3.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      172.6  hours   (7.19 days)
    Half-Life from Model Lake :       1970  hours   (82.07 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.19            140          1000       
   Water     43.8            360          1000       
   Soil      49.9            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 372 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.03
    Log Kow (Exper. database match) =  0.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  25 deg C
    BP  (exp database):  159 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.26e+004
       log Kow used: 0.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (exp database)
  Log Kaw used:  -3.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.5642
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0983
 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):  320 Pa (2.4 mm Hg)
  Log Koa (Koawin est  ): 4.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.37E-009 
       Octanol/air (Koa) model:  7.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.39E-007 
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  5.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8395 E-12 cm3/molecule-sec
      Half-Life =     5.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    69.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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: 0.62 (expkow database)

 Volatilization from Water:
    Henry LC:  3.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      172.6  hours   (7.19 days)
    Half-Life from Model Lake :       1970  hours   (82.07 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.19            140          1000       
   Water     43.8            360          1000       
   Soil      49.9            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 372 hr




                    

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