ChemSpider 2D Image | Isopropyl 2-{[(5,5-diallyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)carbamoyl]amino}benzoate | C21H24N4O5

Isopropyl 2-{[(5,5-diallyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)carbamoyl]amino}benzoate

  • Molecular FormulaC21H24N4O5
  • Average mass412.439 Da
  • Monoisotopic mass412.174683 Da
  • ChemSpider ID9490857

More details:

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

2-{[(5,5-Diallyl-4,6-dioxo-1,4,5,6-tétrahydro-2-pyrimidinyl)carbamoyl]amino}benzoate d'isopropyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[(1,4,5,6-tetrahydro-4,6-dioxo-5,5-di-2-propen-1-yl-2-pyrimidinyl)amino]carbonyl]amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-{[(5,5-diallyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)carbamoyl]amino}benzoate [ACD/IUPAC Name]
Isopropyl-2-{[(5,5-diallyl-4,6-dioxo-1,4,5,6-tetrahydro-2-pyrimidinyl)carbamoyl]amino}benzoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 111.16
ACD/KOC (pH 5.5): 783.29
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 5.00
ACD/KOC (pH 7.4): 35.22
Polar Surface Area: 126 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 329.8±7.0 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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-017  (Modified Grain method)
    Subcooled liquid VP: 5.53E-014 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):  0.02141
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.858E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -20.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.9002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1616  (months      )
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1421
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9900
 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):  7.37E-012 Pa (5.53E-014 mm Hg)
  Log Koa (Koawin est  ): 26.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E+005 
       Octanol/air (Koa) model:  3.27E+013 
   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 = 108.7104 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   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    :  1.322E+004
      Log Koc:  4.121 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.879 (BCF = 7562)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.25E+018  hours   (3.021E+017 days)
    Half-Life from Model Lake : 7.909E+019  hours   (3.296E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       1.74e-008       1.96         1000       
   Water     2.52            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

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