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ChemSpider 2D Image | 5-Chloro-2-methoxypyrimidine | C5H5ClN2O

5-Chloro-2-methoxypyrimidine

  • Molecular FormulaC5H5ClN2O
  • Average mass144.559 Da
  • Monoisotopic mass144.009033 Da
  • ChemSpider ID125490

More details:

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

38373-44-3 [RN]
5-Chlor-2-methoxypyrimidin [German] [ACD/IUPAC Name]
5-Chloro-2-methoxypyrimidine [ACD/IUPAC Name]
5-Chloro-2-méthoxypyrimidine [French] [ACD/IUPAC Name]
MFCD07440091 [MDL number]
Pyrimidine, 5-chloro-2-methoxy- [ACD/Index Name]
[38373-44-3] [RN]
2-methoxy-5-Chloropyrimidine
5-chloro2-methoxypyrimidine
5-Chloro-2-methoxy-pyrimidine
More...

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

ZINC04228197 [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: 234.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 95.6±25.1 °C
Index of Refraction: 1.520
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 82.18
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 82.18
Polar Surface Area: 35 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 111.8±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.262  (Modified Grain method)
    Subcooled liquid VP: 0.291 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):  3719
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93770 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6282
   Biowin2 (Non-Linear Model)     :   0.7665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5003
   Biowin6 (MITI Non-Linear Model):   0.4294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3414
 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):  38.8 Pa (0.291 mm Hg)
  Log Koa (Koawin est  ): 5.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-008 
       Octanol/air (Koa) model:  1.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-006 
       Mackay model           :  6.19E-006 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9696 E-12 cm3/molecule-sec
      Half-Life =    11.032 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.68
      Log Koc:  1.315 

 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 = 0.502 (BCF = 3.177)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      602.9  hours   (25.12 days)
    Half-Life from Model Lake :       6678  hours   (278.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.14            265          1000       
   Water     38              900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 772 hr

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