ChemSpider 2D Image | Ethyl (4R)-6-(chloromethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C14H15ClN2O3

Ethyl (4R)-6-(chloromethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC14H15ClN2O3
  • Average mass294.733 Da
  • Monoisotopic mass294.077118 Da
  • ChemSpider ID590273

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-6-(Chlorométhyl)-2-oxo-4-phényl-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 6-(chloromethyl)-1,2,3,4-tetrahydro-2-oxo-4-phenyl-, ethyl ester, (4R)- [ACD/Index Name]
Ethyl (4R)-6-(chloromethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Ethyl-(4R)-6-(chlormethyl)-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]

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

ZINC00041437 [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: 415.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.8±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.24
ACD/KOC (pH 5.5): 418.13
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.21
ACD/KOC (pH 7.4): 417.72
Polar Surface Area: 67 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 235.0±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 6.77E-007 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):  227.7
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  637.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7981
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3107
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7398
 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):  9.03E-005 Pa (6.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  4.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.546 
       Mackay model           :  0.727 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7565 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.952 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.284999 E-17 cm3/molecule-sec
      Half-Life =     0.093 Days (at 7E11 mol/cm3)
      Half-Life =      2.239 Hrs
   Fraction sorbed to airborne particulates (phi): 0.636 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1281
      Log Koc:  3.107 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.237E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.521  years  
  Kb Half-Life at pH 7:      35.212  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.889 (BCF = 7.745)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.079E+009  hours   (2.949E+008 days)
    Half-Life from Model Lake : 7.722E+010  hours   (3.218E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       3.53e-006       1.42         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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