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ChemSpider 2D Image | 4-chloro-5-carbethoxy-2-methylthiopyrimidine | C8H9ClN2O2S

4-chloro-5-carbethoxy-2-methylthiopyrimidine

  • Molecular FormulaC8H9ClN2O2S
  • Average mass232.687 Da
  • Monoisotopic mass232.007324 Da
  • ChemSpider ID72263

More details:






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

4-Chloro-2-(méthylsulfanyl)-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester
4-chloro-5-carbethoxy-2-methylthiopyrimidine
5-Pyrimidinecarboxylic acid, 4-chloro-2- (methylthio)-, ethyl ester
5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, ethyl ester [ACD/Index Name]
Ethyl 4-chloro-2-(methylsulfanyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate
Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate
Ethyl-4-chlor-2-(methylsulfanyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
More...

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

145963_ALDRICH [DBID]
MFCD00006085 [DBID]
NSC123534 [DBID]
ZINC00119543 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06272]
      White Powder Novochemy [NC-04695]
    • Safety:

      20/21/22 Novochemy [NC-06272]
      20/21/36/37/39 Novochemy [NC-04695] , [NC-06272]
      24-26-37 Alfa Aesar B22429
      36/37/38 Novochemy [NC-04695]
      36/37/38-43 Alfa Aesar B22429
      GHS07 Biosynth W-105345
      GHS07; GHS09 Novochemy [NC-04695] , [NC-06272]
      H315; H319; H335 Biosynth W-105345
      H315-H319-H317-H335 Alfa Aesar B22429
      H332; H403 Novochemy [NC-04695] , [NC-06272]
      IRRITANT, REFRIGERATE, STENCH Matrix Scientific 003977
      Irritant/Keep Cold SynQuest 61134, P612-A-77
      P261; P305+P351+P338 Biosynth W-105345
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22429
      P301+P310; P337+P313 Novochemy [NC-04695] , [NC-06272]
      R52/53 Novochemy [NC-04695]
      Warning Alfa Aesar B22429
      Warning Biosynth W-105345
      Warning Novochemy [NC-04695] , [NC-06272]
      Xn Novochemy [NC-06272]
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 335.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.8±22.3 °C
Index of Refraction: 1.568
Molar Refractivity: 55.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.18
ACD/KOC (pH 5.5): 360.22
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.18
ACD/KOC (pH 7.4): 360.22
Polar Surface Area: 77 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 169.7±5.0 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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000105  (Modified Grain method)
    Subcooled liquid VP: 0.000668 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):  519.2
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4477.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -4.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6285
   Biowin2 (Non-Linear Model)     :   0.8543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.2016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3771
 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):  0.0891 Pa (0.000668 mm Hg)
  Log Koa (Koawin est  ): 6.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  5.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  4.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7318 E-12 cm3/molecule-sec
      Half-Life =     3.915 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.2
      Log Koc:  1.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.881 (BCF = 7.604)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      678.2  hours   (28.26 days)
    Half-Life from Model Lake :       7526  hours   (313.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       2.04            94           1000       
   Water     28.8            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 885 hr




                    

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