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ChemSpider 2D Image | chloropyrimidine | C4H3ClN2

chloropyrimidine

  • Molecular FormulaC4H3ClN2
  • Average mass114.533 Da
  • Monoisotopic mass113.998474 Da
  • ChemSpider ID66996

More details:






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

2-Chloropyrimidine [ACD/IUPAC Name]
2-Chloropyrimidine [French] [ACD/IUPAC Name]
2-Chloro-pyrimindine
2-Chlorpyrimidin [German] [ACD/IUPAC Name]
chloropyrimidine
Pyrimidine, 2-chloro- [ACD/Index Name]
[1722-12-9]
1-(thiophen-2-yl)ethanone
1722-12-9 [RN]
217-020-2 [EINECS]
More...

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

193291_ALDRICH [DBID]
AIDS023071 [DBID]
AIDS-023071 [DBID]
MFCD00006060 [DBID]
NSC 43544 [DBID]
NSC43544 [DBID]
ZINC01676249 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      slight-yellow powder Novochemy [NC-09761]
    • Safety:

      20/21/36/37/39 Novochemy [NC-09761]
      22-36/37-43 Alfa Aesar A15394
      24-26-36/37 Alfa Aesar A15394
      36/37/38 Novochemy [NC-09761]
      6.1 Alfa Aesar A15394
      Danger Alfa Aesar A15394
      Danger Biosynth Q-101431
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15394
      GHS06 Biosynth Q-101431
      GHS07; GHS09 Novochemy [NC-09761]
      H301; H319 Biosynth Q-101431
      H301-H319-H317-H335 Alfa Aesar A15394
      H332; H403 Novochemy [NC-09761]
      IRRITANT Matrix Scientific 083949
      P280h-P262-P305+P351+P338-P309-P310 Alfa Aesar A15394
      P301+P310; P305+P351+P338 Biosynth Q-101431
      P309+P311; P211; P242 Novochemy [NC-09761]
      R25,R36/37/38 SynQuest 3H32-5-Z0, 60768
      R52/53 Novochemy [NC-09761]
      Toxic/Irritant/Hygroscopic/Store under Argon SynQuest 3H32-5-Z0, 60768
      Warning Novochemy [NC-09761]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15394
      Xn Abblis Chemicals AB1001240
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 199.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 109.2±4.3 °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: 0.36
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 41.48
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 41.48
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) =  0.36
       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):  0.931  (Modified Grain method)
    MP  (exp database):  66-68 deg C
    BP  (exp database):  75-76 @ 10 mm Hg deg C
    Subcooled liquid VP: 2.25 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):  5.172e+004
       log Kow used: 0.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45109 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]:  2.713E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (exp database)
  Log Kaw used:  -4.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.414
      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  ): 4.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  6.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-007 
       Mackay model           :  8E-007 
       Octanol/air (Koa) model:  5.09E-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: 0.36 (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       5.11            1.59e+003    1000       
   Water     50.6            900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 625 hr




                    

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