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Search term: 499195-60-7 (Found by approved synonym)
ChemSpider 2D Image | Ethyl 4-(2-chloro-4-pyrimidinyl)benzoate | C13H11ClN2O2

Ethyl 4-(2-chloro-4-pyrimidinyl)benzoate

  • Molecular FormulaC13H11ClN2O2
  • Average mass262.692 Da
  • Monoisotopic mass262.050903 Da
  • ChemSpider ID9240413

More details:

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

4-(2-Chloro-4-pyrimidinyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
499195-60-7 [RN]
Benzoic acid, 4-(2-chloro-4-pyrimidinyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(2-chloro-4-pyrimidinyl)benzoate [ACD/IUPAC Name]
ethyl 4-(2-chloropyrimidin-4-yl)benzoate
Ethyl-4-(2-chlor-4-pyrimidinyl)benzoat [German] [ACD/IUPAC Name]
[499195-60-7] [RN]
4-(2-Chloro-pyrimidin-4-yl)-benzoic acid ethyl ester
4-(2-CHLORO-PYRIMIDIN-4-YL)BENZOIC ACID ETHYL ESTER
4-(4-carboethoxyphenyl)-2-chloropyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4 [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: 442.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.7±24.0 °C
    Index of Refraction: 1.572
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.60
    ACD/KOC (pH 5.5): 1187.60
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.60
    ACD/KOC (pH 7.4): 1187.60
    Polar Surface Area: 52 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 207.5±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-006  (Modified Grain method)
    Subcooled liquid VP: 3.29E-005 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):  104.4
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -7.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6142
   Biowin2 (Non-Linear Model)     :   0.7929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5523  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3797
   Biowin6 (MITI Non-Linear Model):   0.1596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0205
 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):  0.00439 Pa (3.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  0.00202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0241 
       Mackay model           :  0.0519 
       Octanol/air (Koa) model:  0.139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7495 E-12 cm3/molecule-sec
      Half-Life =     3.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  948.3
      Log Koc:  2.977 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.360 (BCF = 22.9)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.683E+005  hours   (2.784E+004 days)
    Half-Life from Model Lake :  7.29E+006  hours   (3.038E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.0116          93.4         1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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