ChemSpider 2D Image | Benzyl 1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C20H19N3O5

Benzyl 1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC20H19N3O5
  • Average mass381.382 Da
  • Monoisotopic mass381.132477 Da
  • ChemSpider ID2139786

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

1,6-Diméthyl-4-(2-nitrophényl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-, phenylmethyl ester [ACD/Index Name]
Benzyl 1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Benzyl-1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
1,6-Dimethyl-4-(2-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid benzyl ester
2-keto-3,4-dimethyl-6-(2-nitrophenyl)-1,6-dihydropyrimidine-5-carboxylic acid benzyl ester
303137-12-4 [RN]
AC1MF1J3
AGN-PC-0K07Y2
benzyl (6R)-3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11533074 [DBID]
BAS 00679740 [DBID]
EU-0069258 [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: 590.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.2±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.89
    ACD/KOC (pH 5.5): 786.16
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.83
    ACD/KOC (pH 7.4): 785.65
    Polar Surface Area: 104 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 293.6±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  3.996
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.351E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -14.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5632
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2570
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0198
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 17.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  3.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6652 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.156 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.601E+004
      Log Koc:  4.204 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.653 (BCF = 44.93)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.368E+012  hours   (2.237E+011 days)
    Half-Life from Model Lake : 5.856E+013  hours   (2.44E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.76e-006       1.53         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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