ChemSpider 2D Image | 2-Phenylethyl 1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C21H21N3O5

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

  • Molecular FormulaC21H21N3O5
  • Average mass395.409 Da
  • Monoisotopic mass395.148132 Da
  • ChemSpider ID2141919

More details:

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 2-phényléthyle [French] [ACD/IUPAC Name]
2-Phenylethyl 1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Phenylethyl-1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-, 2-phenylethyl ester [ACD/Index Name]
1,6-Dimethyl-4-(2-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid phenethyl ester
2-phenylethyl 1,6-dimethyl-4-(2-nitrophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-phenylethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,3,6-trihydropyrimidine-5- carboxylate
2-phenylethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
MFCD01193786

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

BAS 00915631 [DBID]
BIM-0031719.P001 [DBID]
CBMicro_031857 [DBID]
EU-0036603 [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: 618.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.9±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.38
ACD/KOC (pH 5.5): 1479.38
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.26
ACD/KOC (pH 7.4): 1478.39
Polar Surface Area: 104 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 310.2±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-012  (Modified Grain method)
    Subcooled liquid VP: 6.47E-010 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):  1.247
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6112
   Biowin2 (Non-Linear Model)     :   0.7926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2431  (months      )
   Biowin4 (Primary Survey Model) :   3.3342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2493
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0687
 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):  8.63E-008 Pa (6.47E-010 mm Hg)
  Log Koa (Koawin est  ): 17.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.8 
       Octanol/air (Koa) model:  7.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1578 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.045 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    :  2.952E+004
      Log Koc:  4.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.410E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.114  years  
  Kb Half-Life at pH 7:      91.136  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.031 (BCF = 107.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.129E+012  hours   (1.72E+011 days)
    Half-Life from Model Lake : 4.504E+013  hours   (1.877E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       3.01e-006       1.51         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement