Found 88 results

Search term: MF = 'C_{13}H_{11}ClN_{4}O_{5}'
ChemSpider 2D Image | [(5-chloropyridin-2-yl)carbamoyl]methyl 2-(2,4-dioxo-3H-pyrimidin-1-yl)acetate | C13H11ClN4O5

[(5-chloropyridin-2-yl)carbamoyl]methyl 2-(2,4-dioxo-3H-pyrimidin-1-yl)acetate

  • Molecular FormulaC13H11ClN4O5
  • Average mass338.703 Da
  • Monoisotopic mass338.041809 Da
  • ChemSpider ID3235841

More details:

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

(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acétate de 2-[(5-chloro-2-pyridinyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
[(5-chloropyridin-2-yl)carbamoyl]methyl 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetate
[(5-chloropyridin-2-yl)carbamoyl]methyl 2-(2,4-dioxo-3H-pyrimidin-1-yl)acetate
1(2H)-Pyrimidineacetic acid, 3,4-dihydro-2,4-dioxo-, 2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(5-Chlor-2-pyridinyl)amino]-2-oxoethyl-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetat [German] [ACD/IUPAC Name]
2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl (2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetate [ACD/IUPAC Name]
(2,4-Dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid (5-chloro-pyridin-2-ylcarbamoyl)-methyl ester
[N-(5-chloro-2-pyridyl)carbamoyl]methyl 2-(2,4-dioxo-1,3-dihydropyrimidinyl)acetate
2-[(5-chloropyridin-2-yl)amino]-2-oxoethyl (2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate

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

ZINC04682089 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.58
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.02
ACD/KOC (pH 7.4): 35.13
Polar Surface Area: 118 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 71.0±3.0 dyne/cm
Molar Volume: 220.0±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-015  (Modified Grain method)
    Subcooled liquid VP: 5.41E-012 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):  254.7
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28930 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -18.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6336
   Biowin2 (Non-Linear Model)     :   0.7886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1159  (months      )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2834
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2975
 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):  7.21E-010 Pa (5.41E-012 mm Hg)
  Log Koa (Koawin est  ): 18.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+003 
       Octanol/air (Koa) model:  1.71E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7638 E-12 cm3/molecule-sec
      Half-Life =     0.909 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.911 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.66
      Log Koc:  1.487 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.411E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.684  days   
  Kb Half-Life at pH 7:      56.844  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.072E+017  hours   (8.634E+015 days)
    Half-Life from Model Lake : 2.261E+018  hours   (9.419E+016 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       1.96e-008       19.2         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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