ChemSpider 2D Image | Ethyl 5-chloro-2-(methylthio)-4-pyrimidinecarboxylate | C8H9ClN2O2S

Ethyl 5-chloro-2-(methylthio)-4-pyrimidinecarboxylate

  • Molecular FormulaC8H9ClN2O2S
  • Average mass232.687 Da
  • Monoisotopic mass232.007324 Da
  • ChemSpider ID10825328

More details:

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

4-Pyrimidinecarboxylic acid, 5-chloro-2-(methylthio)-, ethyl ester [ACD/Index Name]
5-Chloro-2-(méthylsulfanyl)-4-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
74840-35-0 [RN]
Ethyl 5-chloro-2-(methylsulfanyl)-4-pyrimidinecarboxylate [ACD/IUPAC Name]
ethyl 5-chloro-2-(methylsulfanyl)pyrimidine-4-carboxylate
Ethyl 5-chloro-2-(methylthio)-4-pyrimidinecarboxylate
Ethyl-5-chlor-2-(methylsulfanyl)-4-pyrimidincarboxylat [German] [ACD/IUPAC Name]
[74840-35-0] [RN]
1-nitro-2-tetradecoxybenzene
1-nitro-2-tetradecoxy-benzene
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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: 1.4±0.1 g/cm3
    Boiling Point: 347.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 163.6±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: 3.16
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.15
    ACD/KOC (pH 5.5): 581.82
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 51.15
    ACD/KOC (pH 7.4): 581.82
    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) =  15670 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-008  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:  -6.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.116
      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  ): 8.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  3.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.00256 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7546 E-12 cm3/molecule-sec
      Half-Life =     3.883 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.595 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:  2.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.253E+004  hours   (1772 days)
    Half-Life from Model Lake : 4.641E+005  hours   (1.934E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.184           93.2         1000       
   Water     22.8            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.0933          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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