ChemSpider 2D Image | 4-Chloro-2-methylpyrimidine | C5H5ClN2

4-Chloro-2-methylpyrimidine

  • Molecular FormulaC5H5ClN2
  • Average mass128.560 Da
  • Monoisotopic mass128.014130 Da
  • ChemSpider ID375591

More details:

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

4994-86-9 [RN]
4-Chlor-2-methylpyrimidin [German] [ACD/IUPAC Name]
4-Chloro-2-methylpyrimidine [ACD/IUPAC Name]
4-Chloro-2-méthylpyrimidine [French] [ACD/IUPAC Name]
MFCD00234069 [MDL number]
Pyrimidine, 4-chloro-2-methyl- [ACD/Index Name]
T6N CNJ B1 DG [WLN]
[4994-86-9] [RN]
2-methyl-4-chloropyrimidin
2-Methyl-4-chloro-pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC165514 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 169.3±13.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 70.1±5.4 °C
Index of Refraction: 1.530
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.43
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.43
Polar Surface Area: 26 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 104.1±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.898  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.006e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -2.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5586
   Biowin2 (Non-Linear Model)     :   0.4365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6336  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3937
   Biowin6 (MITI Non-Linear Model):   0.2979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1288
 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):  109 Pa (0.816 mm Hg)
  Log Koa (Koawin est  ): 3.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-008 
       Octanol/air (Koa) model:  5.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-007 
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  4.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5584 E-12 cm3/molecule-sec
      Half-Life =    19.155 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (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 = 0.172 (BCF = 1.485)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.553  hours
    Half-Life from Model Lake :      155.7  hours   (6.486 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                6.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.6            460          1000       
   Water     44.9            900          1000       
   Soil      38.4            1.8e+003     1000       
   Sediment  0.0978          8.1e+003     0          
     Persistence Time: 350 hr

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