ChemSpider 2D Image | 2-(Chloromethyl)pyrimidine | C5H5ClN2

2-(Chloromethyl)pyrimidine

  • Molecular FormulaC5H5ClN2
  • Average mass128.560 Da
  • Monoisotopic mass128.014130 Da
  • ChemSpider ID10754664

More details:

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

2-(Chlormethyl)pyrimidin [German] [ACD/IUPAC Name]
2-(Chloromethyl)pyrimidine [ACD/IUPAC Name]
2-(Chlorométhyl)pyrimidine [French] [ACD/IUPAC Name]
54198-88-8 [RN]
Pyrimidine, 2-(chloromethyl)- [ACD/Index Name]
T6N CNJ B1G [WLN]
[54198-88-8] [RN]
2- pyrimidine
2-(chloromethyl)-pyrimidine
2-(Chloromethyl)pyrimidine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD09834372 [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: 171.6±23.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.1±3.0 kJ/mol
Flash Point: 71.8±8.2 °C
Index of Refraction: 1.534
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 46.44
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.44
Polar Surface Area: 26 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 103.6±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.27  (Modified Grain method)
    Subcooled liquid VP: 0.283 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):  2.167e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81677 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -4.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5750
   Biowin2 (Non-Linear Model)     :   0.3386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2997
   Biowin6 (MITI Non-Linear Model):   0.1695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5278
 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):  37.7 Pa (0.283 mm Hg)
  Log Koa (Koawin est  ): 5.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-008 
       Octanol/air (Koa) model:  2.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-006 
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  2.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5921 E-12 cm3/molecule-sec
      Half-Life =    18.064 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.13
      Log Koc:  1.749 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      588.6  hours   (24.53 days)
    Half-Life from Model Lake :       6516  hours   (271.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.99            433          1000       
   Water     48.5            900          1000       
   Soil      47.4            1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 665 hr

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