ChemSpider 2D Image | MFCD00648865 | C17H15N3O6

MFCD00648865

  • Molecular FormulaC17H15N3O6
  • Average mass357.318 Da
  • Monoisotopic mass357.096100 Da
  • ChemSpider ID2371950

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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-4-[5-(3-nitrophenyl)-2-furanyl]-2-oxo-, methyl ester [ACD/Index Name]
6-Méthyl-4-[5-(3-nitrophényl)-2-furyl]-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-methyl-4-[5-(3-nitrophenyl)-2-furyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl 6-methyl-4-[5-(3-nitrophenyl)-2-furyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Methyl-6-methyl-4-[5-(3-nitrophenyl)-2-furyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
MFCD00648865
324567-08-0 [RN]
methyl 4-methyl-6-[5-(3-nitrophenyl)(2-furyl)]-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
methyl 6-methyl-4-(5-(3-nitrophenyl)furan-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
methyl 6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00774735 [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: 524.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.40
    ACD/KOC (pH 5.5): 391.41
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.37
    ACD/KOC (pH 7.4): 391.08
    Polar Surface Area: 126 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 266.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.43E-009 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):  26.25
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.940E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -14.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4466
   Biowin2 (Non-Linear Model)     :   0.3789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1544
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0952
 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):  4.57E-007 Pa (3.43E-009 mm Hg)
  Log Koa (Koawin est  ): 16.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56 
       Octanol/air (Koa) model:  1.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0850 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.277E+004
      Log Koc:  4.106 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.048 (BCF = 11.17)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+013  hours   (5.018E+011 days)
    Half-Life from Model Lake : 1.314E+014  hours   (5.474E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       3.17e-007       1.55         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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