ChemSpider 2D Image | N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N~2~-[4-(difluoromethoxy)benzyl]-N-ethyl-N~2~-methylglycinamide | C24H27F2N5O4

N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N2-[4-(difluoromethoxy)benzyl]-N-ethyl-N2-methylglycinamide

  • Molecular FormulaC24H27F2N5O4
  • Average mass487.499 Da
  • Monoisotopic mass487.203125 Da
  • ChemSpider ID1585423

More details:

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

Acetamide, N-[6-amino-1,2,3,4-tetrahydro-2,4-dioxo-1-(phenylmethyl)-5-pyrimidinyl]-2-[[[4-(difluoromethoxy)phenyl]methyl]methylamino]-N-ethyl- [ACD/Index Name]
N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N2-[4-(difluormethoxy)benzyl]-N-ethyl-N2-methylglycinamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N2-[4-(difluoromethoxy)benzyl]-N-ethyl-N2-methylglycinamide [ACD/IUPAC Name]
N-(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N2-[4-(difluorométhoxy)benzyl]-N-éthyl-N2-méthylglycinamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.69
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.37
ACD/KOC (pH 7.4): 80.42
Polar Surface Area: 108 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 356.8±5.0 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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-017  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  17.9
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.300E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -18.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9342
   Biowin2 (Non-Linear Model)     :   0.8471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8012  (months      )
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4216
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3797
 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):  3.4E-012 Pa (2.55E-014 mm Hg)
  Log Koa (Koawin est  ): 20.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+005 
       Octanol/air (Koa) model:  7.08E+007 
   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 =  63.7561 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 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    :  1.75E+005
      Log Koc:  5.243 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.817 (BCF = 6.555)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.632E+017  hours   (6.801E+015 days)
    Half-Life from Model Lake : 1.781E+018  hours   (7.419E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       5.23e-006       3.93         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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