ChemSpider 2D Image | 5-Chloropyrimidine | C4H3ClN2

5-Chloropyrimidine

  • Molecular FormulaC4H3ClN2
  • Average mass114.533 Da
  • Monoisotopic mass113.998474 Da
  • ChemSpider ID10437074

More details:

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

17180-94-8 [RN]
5-Chloropyrimidine [ACD/IUPAC Name]
5-Chloropyrimidine [French] [ACD/IUPAC Name]
5-Chlorpyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 5-chloro- [ACD/Index Name]
"PYRIMIDINE, 5-CHLORO-"
[17180-94-8] [RN]
3,4-dihydro-2H-benzo[b][1,4]oxazin-7-amine
4,6-Dimethoxypyrimidine [ACD/IUPAC Name]
517-89-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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: 173.0±13.0 °C at 760 mmHg
    Vapour Pressure: 1.7±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.3±3.0 kJ/mol
    Flash Point: 72.8±5.4 °C
    Index of Refraction: 1.535
    Molar Refractivity: 27.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.01
    ACD/KOC (pH 5.5): 57.33
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.01
    ACD/KOC (pH 7.4): 57.34
    Polar Surface Area: 26 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 87.8±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) =  0.58
    Log Kow (Exper. database match) =  0.47
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.166e+004
       log Kow used: 0.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5788e+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 :   2.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.971E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (exp database)
  Log Kaw used:  -4.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5106
   Biowin2 (Non-Linear Model)     :   0.3468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4022
   Biowin6 (MITI Non-Linear Model):   0.3453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  300 Pa (2.25 mm Hg)
  Log Koa (Koawin est  ): 4.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  8.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-007 
       Mackay model           :  8E-007 
       Octanol/air (Koa) model:  6.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1618 E-12 cm3/molecule-sec
      Half-Life =    66.108 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.81E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.05
      Log Koc:  1.463 

 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: 0.47 (expkow database)

 Volatilization from Water:
    Henry LC:  2.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      291.2  hours   (12.13 days)
    Half-Life from Model Lake :       3266  hours   (136.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.08            1.59e+003    1000       
   Water     50.2            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 628 hr

    Click to predict properties on the Chemicalize site


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