ChemSpider 2D Image | 2,4-Dimethoxypyrimidine | C6H8N2O2

2,4-Dimethoxypyrimidine

  • Molecular FormulaC6H8N2O2
  • Average mass140.140 Da
  • Monoisotopic mass140.058578 Da
  • ChemSpider ID121621

More details:

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

2,4-Dimethoxypyrimidin [German] [ACD/IUPAC Name]
2,4-Dimethoxypyrimidine [ACD/IUPAC Name]
2,4-Diméthoxypyrimidine [French] [ACD/IUPAC Name]
3551-55-1 [RN]
Pyrimidine, 2,4-dimethoxy- [ACD/Index Name]
"2,4-DIMETHOXYPYRIMIDINE"|"2,4-DIMETHOXYPYRIMIDINE"
[3551-55-1] [RN]
1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one
2, 4-Dimethoxypyrimidine
2,4-Dimethoxypyrimidine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

980K6DH82B [DBID]
MFCD00056028 [DBID]
635162_ALDRICH [DBID]
AIDS081827 [DBID]
AIDS-081827 [DBID]
CCRIS 4693 [DBID]
UNII:980K6DH82B [DBID]
UNII-980K6DH82B [DBID]
ZINC00156811 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 241.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 88.2±15.4 °C
Index of Refraction: 1.490
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 56.08
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 56.17
Polar Surface Area: 44 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 123.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.157  (Modified Grain method)
    Subcooled liquid VP: 0.192 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):  4808
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1042e+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 :   8.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.021E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -4.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9446
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7732  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7998  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7029
   Biowin6 (MITI Non-Linear Model):   0.8029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8421
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.6 Pa (0.192 mm Hg)
  Log Koa (Koawin est  ): 5.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-006 
       Mackay model           :  9.37E-006 
       Octanol/air (Koa) model:  1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6341 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.8E-006 (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 = 0.418 (BCF = 2.62)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      817.6  hours   (34.07 days)
    Half-Life from Model Lake :       9018  hours   (375.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.984           8.66         1000       
   Water     38.7            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 385 hr

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