ChemSpider 2D Image | Ethyl 4-hydroxypyrimidine-5-carboxylate | C7H8N2O3

Ethyl 4-hydroxypyrimidine-5-carboxylate

  • Molecular FormulaC7H8N2O3
  • Average mass168.150 Da
  • Monoisotopic mass168.053497 Da
  • ChemSpider ID86971

More details:

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

4786-52-1 [RN]
4-Hydroxy-5-pyrimidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Hydroxy-pyrimidine-5-carboxylic acid ethyl ester
5-pyrimidinecarboxylic acid, 4-hydroxy-, ethyl ester [ACD/Index Name]
Ethyl 1,6-dihydro-6-oxo-5-pyrimidinecarboxylate
Ethyl 4-hydroxypyrimidine-5-carboxylate
Ethyl-4-hydroxy-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
1-Boc-3-(Amino)azetidine
4-Hydroxypyrimidine-5-carboxylic acid ethyl ester
4-Hydroxypyrimidine-5-carboxylic acidethylester
More...

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

CCRIS 4693 [DBID]
NCIOpen2_000533 [DBID]
NSC 69216 [DBID]
NSC69216 [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: 270.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 117.4±21.8 °C
Index of Refraction: 1.545
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.31
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 67.79
Polar Surface Area: 72 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 128.7±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 4.34E-006 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):  9525
       log Kow used: -0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7257e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.692E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.58  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0518
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9136  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0395  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7507
   Biowin6 (MITI Non-Linear Model):   0.7943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3524
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000579 Pa (4.34E-006 mm Hg)
  Log Koa (Koawin est  ): 9.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.0968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5028 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.43
      Log Koc:  1.438 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.434E+008  hours   (2.681E+007 days)
    Half-Life from Model Lake : 7.019E+009  hours   (2.925E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.41e-005       11.1         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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