ChemSpider 2D Image | 2-[(4-Methyl-2-nitrophenyl)amino]-2-oxoethyl 5-amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate | C14H13N5O7

2-[(4-Methyl-2-nitrophenyl)amino]-2-oxoethyl 5-amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate

  • Molecular FormulaC14H13N5O7
  • Average mass363.282 Da
  • Monoisotopic mass363.081512 Da
  • ChemSpider ID3180220

More details:

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

2-[(4-Methyl-2-nitrophenyl)amino]-2-oxoethyl 5-amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate [ACD/IUPAC Name]
2-[(4-Methyl-2-nitrophenyl)amino]-2-oxoethyl-5-amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-, 2-[(4-methyl-2-nitrophenyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-Amino-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinecarboxylate de 2-[(4-méthyl-2-nitrophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.28
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.53
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 76.9±3.0 dyne/cm
Molar Volume: 231.6±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-017  (Modified Grain method)
    Subcooled liquid VP: 1.26E-013 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):  214.5
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47350 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -19.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8624
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0629
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2288
 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):  1.68E-011 Pa (1.26E-013 mm Hg)
  Log Koa (Koawin est  ): 19.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+005 
       Octanol/air (Koa) model:  4.07E+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 =  31.0101 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.139 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    :  16.29
      Log Koc:  1.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.804E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.572  years  
  Kb Half-Life at pH 7:      45.718  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.777E+018  hours   (7.404E+016 days)
    Half-Life from Model Lake : 1.939E+019  hours   (8.077E+017 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       1.48e-007       7.86         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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