ChemSpider 2D Image | 2-Chloro-4,6-dimethoxypyrimidine | C6H7ClN2O2

2-Chloro-4,6-dimethoxypyrimidine

  • Molecular FormulaC6H7ClN2O2
  • Average mass174.585 Da
  • Monoisotopic mass174.019608 Da
  • ChemSpider ID4325483

More details:

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

13223-25-1 [RN]
2-Chlor-4,6-dimethoxypyrimidin [German] [ACD/IUPAC Name]
2-Chloro-4,6-dimethoxypyrimidine [ACD/IUPAC Name]
2-Chloro-4,6-diméthoxypyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-chloro-4,6-dimethoxy- [ACD/Index Name]
[13223-25-1] [RN]
1074-40-4 [RN]
2-Chloro-4,6-dimethoxy-pyrimidine
2-Chloro-4,6-Dimethoxypyrimidine (en)
3-Aminopyrazine-2-carboxamide
More...

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

MFCD00274530 [DBID]
4472-44-0 13223-25-1 [DBID]
61336_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 317.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 145.6±22.3 °C
Index of Refraction: 1.511
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.33
ACD/KOC (pH 5.5): 158.77
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.33
ACD/KOC (pH 7.4): 158.77
Polar Surface Area: 44 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 135.8±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0205  (Modified Grain method)
    Subcooled liquid VP: 0.0421 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):  2252
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.091E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -4.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7458
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5984
   Biowin6 (MITI Non-Linear Model):   0.5177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5353
 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):  5.61 Pa (0.0421 mm Hg)
  Log Koa (Koawin est  ): 6.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-007 
       Octanol/air (Koa) model:  4.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-005 
       Mackay model           :  4.28E-005 
       Octanol/air (Koa) model:  3.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3384 E-12 cm3/molecule-sec
      Half-Life =     0.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.72
      Log Koc:  1.168 

 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 = 0.575 (BCF = 3.761)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1231  hours   (51.3 days)
    Half-Life from Model Lake : 1.354E+004  hours   (564.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.689           12           1000       
   Water     37.6            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 731 hr

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